51051588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 28 29 29 29 2 3 5 13 12 8 10 12 16 37 14 26 9 12 30 11 31 32 11 33 34 35 36 14 15 17 18 38 19 21 20 22 20 39 23 24 40 25 41 28 42 27 29 43 44 45 27 46 28 47 48 49 50 51 52 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 5 9 12 30 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 7.3564 6.3564 8.3564 5.3884 7.3564 4.8532 9.1164 6.5474 6.8564 8.1654 7.8564 5.5963 7.3564 8.2224 6.4904 3.9021 8.2224 6.4904 3.6942 7.3564 3.159 9.1164 2.7431 4.4374 2.2079 10.0224 2 10.0224 2.5352 6.4504 6.2499 6.9212 8.7318 8.4754 7.7916 8.4628 4.9821 5.9534 5.9534 7.3564 3.2879 9.1092 4.8522 4.8981 4.0225 1.7472 10.5582 1.4103 10.5582 3.1417 2.4063 1.9288 -0.2402 -0.2402 -0.2402 -0.5408 -1.2402 -2.188 0.7252 -1.8279 -2.779 -1.8279 -2.779 -1.5189 0.7598 1.2598 1.2598 -1.879 2.2598 2.2598 -0.9009 2.7598 -2.5482 2.7945 -0.5919 -0.2318 -2.2392 1.239 -1.261 2.2807 0.3863 -1.2156 -2.9079 -3.3956 -2.0801 -1.291 -3.3956 -2.9079 -2.7945 0.9498 2.5698 3.3798 -3.1546 3.4145 -0.6925 0.1831 0.229 -2.654 0.927 -1.0694 2.5927 0.5152 0.9927 0.2574 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 13 13 14 15 16 16 17 17 18 19 21 22 23 25 26 14 26 12 14 15 17 18 19 21 20 22 20 23 25 28 27 27 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 692 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003C6080000000000000B1F400001E04104000000C28C1DE043EC1F2C81002A80335775470C2803031022008D83DB864980860F2C091B1942008609400C8C8071881800E800000C0001201000000018000240200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2,3-dimethylphenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2,3-dimethylphenyl)-1-(8-quinolinylsulfonyl)-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-(2,3-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2,3-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2,3-dimethylphenyl)-1-quinolin-8-ylsulfonyl-pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2,3-dimethylphenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O3S/c1-15-7-3-10-18(16(15)2)24-22(26)19-11-6-14-25(19)29(27,28)20-12-4-8-17-9-5-13-23-21(17)20/h3-5,7-10,12-13,19H,6,11,14H2,1-2H3,(H,24,26)/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QIEQBQPXZXNTAE-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.14601278 29 1 1 0 0 0 0 0 1 -1