Version2.1 2021-01-15T13:42:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)Nc5cc(ccc5Cl)Cl)F C58847754 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)Nc5cc(ccc5Cl)Cl)F C01[X(C24H19Cl2F1N2O2S1)] 147 C1 530 Clc1ccc(c(c1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](N2)c1ccccc1F)Cl Clc1ccc(c(c1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](N2)c1ccccc1F)Cl Fc1ccccc1[C@H]2Nc3ccc(cc3[C@H]4C=CC[C@@H]24)[S](=O)(=O)Nc5cc(Cl)ccc5Cl InChIKey=VSDRVZITBMZKAQ-SRGWNRLKSA-N InChI=1S/C24H19Cl2FN2O2S/c25-14-8-10-20(26)23(12-14)29-32(30,31)15-9-11-22-19(13-15)16-5-3-6-17(16)24(28-22)18-4-1-2-7-21(18)27/h1-5,7-13,16-17,24,28-29H,6H2/t16-,17+,24-/m0/s1 InChI=1/C24H19Cl2FN2O2S/c25-14-8-10-20(26)23(12-14)29-32(30,31)15-9-11-22-19(13-15)16-5-3-6-17(16)24(28-22)18-4-1-2-7-21(18)27/h1-5,7-13,16-17,24,28-29H,6H2/t16-,17+,24-/m0/s1 c1ccc(c(c1)[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)Nc5cc(ccc5Cl)Cl)F C01[X(C24H19Cl2F1N2O2S1)] 147 C01 530 Clc1ccc(c(c1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](N2)c1ccccc1F)Cl Cl[C]1[CH][CH][C]([C]([CH]1)NS(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@H]1[C@H](N2)[C]1[CH][CH][CH][CH][C]1F)Cl F[C]1[CH][CH][CH][CH][C]1[C@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@@H]24)[S](=O)(=O)N[C]5[CH][C](Cl)[CH][CH][C]5Cl InChIKey=VSDRVZITBMZKAQ-SRGWNRLKSA-N InChI=1S/C24H19Cl2FN2O2S/c25-14-8-10-20(26)23(12-14)29-32(30,31)15-9-11-22-19(13-15)16-5-3-6-17(16)24(28-22)18-4-1-2-7-21(18)27/h1-5,7-13,16-17,24,28-29H,6H2/t16-,17+,24-/m0/s1 InChI=1/C24H19Cl2FN2O2S/c25-14-8-10-20(26)23(12-14)29-32(30,31)15-9-11-22-19(13-15)16-5-3-6-17(16)24(28-22)18-4-1-2-7-21(18)27/h1-5,7-13,16-17,24,28-29H,6H2/t16-,17+,24-/m0/s1 3751.8040017235 -2594.3424349 1-A 18981.5377 126 404 530 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|13.751912|7.962056|6.924477|8.087590|13.680106|36.858105| |4.991759|4.383491|4.927816|7.341217|12.423049|7.565953|36.858105| |4.934158|4.064014|4.236509|5.637860|9.158025|7.676016|17.577946|0.500000| |3.957715|3.596576|4.017698|5.478295|7.178837|5.334407|12.273149|0.251346|36.858105| |3.434367|3.080319|3.332069|4.289980|5.494561|4.515389|9.031741|0.238894|17.575028|0.500000| |4.173861|3.749342|4.021397|5.074416|6.344658|5.383702|7.356573|0.179277|12.340501|0.242189|36.858105| |3.926844|3.839608|4.366369|5.406174|5.685726|4.637320|5.735178|0.131468|7.978313|0.161337|12.601190|36.858105| |3.477922|3.518655|4.218209|5.435310|5.330405|4.084141|5.744119|0.125212|7.974687|0.161459|8.123771|14.456083|36.858105| |3.309111|3.223422|3.782279|5.061827|5.474353|4.079863|7.320416|0.153476|12.322994|0.244810|7.843793|8.128026|12.542407|36.858105| |2.836393|2.745759|3.121942|3.932593|4.251692|3.410684|5.512922|0.128216|8.900781|0.229477|6.703754|6.676102|9.005178|17.478270|0.500000| 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|3.307897|3.267775|3.921591|5.371797|5.613488|4.065961|7.645044|0.161156|6.597928|0.163738|4.437480|4.295564|5.268052|7.525409|0.163091|13.599922|7.964490|6.863427|7.897678|13.620375|36.858105| |3.982938|3.726728|4.319860|6.139148|7.625639|5.290868|13.130294|0.260729|7.783719|0.193240|4.984163|4.398795|4.881816|6.627787|0.144110|7.901941|5.213147|4.592365|5.209482|7.954316|13.872757|53.358707| |1.953936|2.029006|2.354762|2.692468|2.537411|2.141292|2.786499|0.068566|2.903061|0.077344|2.493135|2.683447|3.288735|3.641635|0.100601|4.738776|6.988393|10.860254|6.972208|4.753615|4.205717|4.393276|388.023441| |1.856658|1.942458|2.243406|2.510566|2.343410|2.006234|2.514533|0.062695|2.523938|0.067337|2.191836|2.335218|2.773185|3.012745|0.081506|3.830782|4.969799|7.387430|6.498167|4.433851|3.691926|3.993085|94.832753|73.516695| |1.918660|2.007645|2.332744|2.634337|2.454694|2.082818|2.645014|0.064882|2.835899|0.074532|2.521043|2.806535|3.478578|3.636593|0.102010|4.401469|6.418727|7.338580|4.969289|3.845862|3.686904|3.983320|94.798615|13.567836|73.516695| |1.762380|1.795662|2.032401|2.311782|2.253651|1.940690|2.528842|0.063848|2.686620|0.074213|2.314532|2.419201|2.882301|3.273693|0.095049|4.027155|5.431979|6.908905|5.282387|3.979697|3.617408|3.942413|81.530969|13.616477|13.972060|53.358707| |1.707801|1.720843|1.923996|2.187176|2.171390|1.888674|2.466690|0.063428|2.572317|0.072649|2.191328|2.225230|2.589162|3.006241|0.087009|3.682496|4.550403|5.728547|5.132783|3.990591|3.513757|3.913565|49.962377|10.908953|8.982913|18.413787|36.858105| |1.625356|1.645061|1.831305|2.053085|2.023984|1.778905|2.256303|0.058521|2.283831|0.064130|1.964466|1.990288|2.278786|2.593437|0.073228|3.154395|3.729733|4.780412|4.771824|3.731989|3.156581|3.597246|41.148227|11.126793|7.492675|10.699765|13.685501|36.858105| |1.550762|1.555480|1.709125|1.905885|1.904870|1.697012|2.128457|0.056199|2.129925|0.060625|1.835912|1.827957|2.053789|2.344485|0.066166|2.788825|3.129211|3.801676|4.010170|3.375560|2.872786|3.388704|29.471739|7.885785|5.776270|7.039863|7.945773|13.815793|36.858105| |1.541145|1.527108|1.662804|1.863034|1.896503|1.699790|2.153515|0.057606|2.175578|0.063158|1.868032|1.829261|2.036833|2.359267|0.067559|2.752590|3.006992|3.475751|3.631936|3.222408|2.833195|3.408050|25.450390|6.366582|5.188872|6.169682|6.816067|7.903400|13.770586|36.858105| |1.607564|1.584052|1.727764|1.956988|2.011120|1.790649|2.327400|0.062090|2.413543|0.071028|2.054786|2.002155|2.244156|2.649654|0.077704|3.073110|3.380915|3.784127|3.773138|3.373479|3.072600|3.661566|27.154997|6.323265|5.610718|6.992334|7.890826|6.878909|8.008440|13.800336|36.858105| |1.696313|1.683811|1.860028|2.125280|2.161630|1.894415|2.510192|0.065578|2.658979|0.077303|2.249671|2.230243|2.559116|3.044251|0.090484|3.610559|4.211612|4.783637|4.419210|3.755442|3.451489|3.951984|35.637049|7.689652|7.164972|10.617280|13.695361|7.960894|6.942684|7.948738|13.771896|36.858105| |1.749372|1.722246|1.896064|2.182889|2.251345|1.970904|2.659347|0.069422|2.970433|0.088019|2.524855|2.490601|2.866910|3.468354|0.109573|3.892004|4.486933|4.478300|3.878329|3.484817|3.482724|4.039723|31.609649|6.378357|7.071448|8.559313|6.980883|4.749014|4.244750|4.777749|7.072853|10.920973|448.794386| |1.442323|1.453615|1.585840|1.738160|1.724668|1.557346|1.884335|0.050130|1.850375|0.052239|1.619953|1.615740|1.790123|1.998503|0.055583|2.337873|2.559921|3.059767|3.321713|2.887099|2.452186|2.970358|23.534021|6.692352|4.800713|5.069257|4.769180|7.067592|10.948922|7.051476|4.785555|4.248641|24.556055|448.794386| |4.680197|5.325924|8.246566|14.331364|8.113962|5.317974|6.494776|0.134624|5.391860|0.117666|4.678161|5.348957|6.235661|5.826651|0.122061|6.345462|5.026714|4.369507|4.459535|5.306727|6.641896|8.713335|23.289184|5.358476|5.690117|3.669922|2.498780|2.327753|2.116819|2.041141|2.148511|2.379598|19.482643|15.331200|97.533100| |17.726659|8.904186|5.652263|4.991732|5.603806|8.921052|4.094032|0.117543|3.392794|0.084649|3.631573|3.368644|2.974039|2.852067|0.069719|2.646311|2.258282|2.076890|2.162373|2.494259|2.832060|4.578682|12.538542|2.993261|3.081404|2.191325|1.569027|1.499443|1.440903|1.437737|1.495800|1.566058|12.965279|10.823625|8.330977|0.500000| |8.900424|17.725016|8.931187|5.673304|4.898367|5.649860|3.514437|0.092244|3.002449|0.073068|3.156825|3.272189|3.020606|2.755574|0.066667|2.645728|2.328057|2.169881|2.245632|2.524773|2.787257|4.212182|13.260116|3.203785|3.297339|2.254071|1.587248|1.527371|1.447654|1.417473|1.462314|1.548588|12.663036|10.956461|9.653006|0.213798|0.500000| |5.638268|8.843449|17.740116|9.004133|5.627791|4.981314|4.044559|0.097238|3.472029|0.081389|3.464873|3.905595|3.914449|3.449435|0.080450|3.461882|3.063960|2.847110|2.924284|3.261893|3.603824|5.107989|16.999504|4.093723|4.250306|2.766892|1.906687|1.825655|1.692507|1.630006|1.683750|1.819797|14.774597|12.685934|17.056731|0.123690|0.212828|0.500000| |8.961214|5.666510|4.977515|5.711457|8.944601|17.700770|7.121053|0.240890|5.245615|0.131364|5.305124|4.227829|3.695597|3.834372|0.091910|3.434199|2.760463|2.470811|2.586025|3.114398|3.771313|6.784982|14.374026|3.361422|3.481280|2.542182|1.837204|1.728159|1.664427|1.685836|1.782430|1.868107|15.701495|12.245533|9.598320|0.216681|0.124382|0.107984|0.500000| |5.052650|4.257667|4.313090|5.252790|7.021412|6.751556|7.120910|0.189980|8.621611|0.190201|17.577375|8.739465|5.961324|5.674039|0.136262|4.165907|3.289313|2.734815|2.670183|3.077208|3.949093|6.339248|15.931258|3.576169|3.997696|2.830311|1.989568|1.812241|1.710138|1.738299|1.888504|2.036719|17.985155|12.278777|10.003178|0.122428|0.098179|0.099971|0.191116|0.500000| |3.470778|3.128290|3.279517|3.934117|4.712522|4.270720|5.526602|0.146031|8.750334|0.224101|17.499116|8.860006|6.451685|6.492227|0.179561|4.338523|3.516745|2.834174|2.666217|2.973618|3.798907|5.639445|16.727631|3.662910|4.255981|3.047435|2.128088|1.896280|1.780743|1.830051|2.030956|2.216893|20.424331|12.570414|8.395422|0.087265|0.075445|0.080666|0.122153|0.303643|0.500000| |3.846072|3.847761|4.260696|4.837854|4.842676|4.256790|4.525824|0.108903|5.581300|0.123504|8.352841|17.723074|8.946865|5.629540|0.138036|4.115645|3.532940|2.860467|2.638211|2.852339|3.521843|4.906904|17.243097|3.806512|4.570561|2.978801|2.009988|1.816265|1.672509|1.667214|1.809641|2.002699|17.801102|11.999788|10.476175|0.093267|0.093360|0.108113|0.107308|0.202210|0.192509|0.500000| |3.126658|3.283874|4.004511|4.881901|4.433500|3.506431|4.538895|0.102212|5.583724|0.123706|5.626042|8.926845|17.728307|8.332945|0.192748|6.509664|6.004454|4.348452|3.669125|3.772157|4.709357|5.658794|25.221070|5.265516|6.980599|4.099599|2.631104|2.317431|2.058590|2.012952|2.203816|2.540968|22.601645|14.445571|13.428697|0.074977|0.080155|0.108607|0.087580|0.126527|0.134216|0.205772|0.500000| 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|2.857634|2.863409|3.325050|4.080375|4.084876|3.308057|4.718169|0.116506|3.909407|0.104342|3.028754|2.940884|3.356938|4.077282|0.099485|5.614981|4.969797|5.663843|8.964474|17.709038|8.890011|9.906837|27.889990|6.897755|5.738661|4.638844|3.534783|3.462991|3.264774|3.125158|3.167893|3.367996|24.584240|23.276104|10.593374|0.069902|0.070090|0.087764|0.086472|0.079580|0.075100|0.071555|0.088694|0.107815|0.215974|0.500000| |4.040212|3.770989|4.281892|5.772747|6.945505|5.234750|9.186974|0.225020|5.688617|0.147530|4.114166|3.687706|3.972365|4.939545|0.113428|5.825203|4.332779|4.095964|4.905123|7.572544|9.484047|26.037302|21.224311|4.992504|4.760253|3.653448|2.709189|2.558973|2.449170|2.451582|2.574813|2.717671|21.648385|17.596059|12.926379|0.095545|0.087511|0.103450|0.137452|0.111865|0.097288|0.087346|0.097506|0.098983|0.115650|0.228953|0.500000| 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