46931028 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 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 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 20 20 21 21 22 22 23 23 24 25 25 26 26 26 27 27 28 2 3 5 13 12 8 10 12 16 36 14 23 9 12 29 11 30 31 11 32 33 34 35 14 15 17 18 37 20 22 19 21 19 38 39 25 26 24 40 27 41 24 42 43 28 44 45 46 47 28 48 49 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 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 5 9 12 29 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 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 7.3564 3.6942 9.1164 3.159 10.0224 10.0224 2.7431 4.4374 2.2079 2 6.4504 6.2499 6.9212 8.7318 8.4754 7.7916 8.4628 4.9821 5.9534 5.9534 7.3564 9.1092 3.2879 10.5582 10.5582 2.6142 4.8522 4.8981 4.0225 1.7472 1.4103 -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 2.7598 -0.9009 2.7945 -2.5482 1.239 2.2807 -0.5919 -0.2318 -2.2392 -1.261 -1.2156 -2.9079 -3.3956 -2.0801 -1.291 -3.3956 -2.9079 -2.7945 0.9498 2.5698 3.3798 3.4145 -3.1546 0.927 2.5927 0.0146 -0.6925 0.1831 0.229 -2.654 -1.0694 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 20 21 22 23 25 27 14 23 12 14 15 17 18 20 22 19 21 19 25 24 27 24 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 662 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 00000371E07B30004000000000000000000000000001600000003C6080000000000000B1F400001E04104000000C28C1DE043EC1F2C81002A80335775470C2803031022008D83DB864980860F2C091B1942008609400C8C8071881800E00000080000201000000010000040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(o-tolyl)-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-methylphenyl)-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-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2-methylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2-methylphenyl)-1-quinolin-8-ylsulfonyl-pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(o-tolyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O3S/c1-15-7-2-3-10-17(15)23-21(25)18-11-6-14-24(18)28(26,27)19-12-4-8-16-9-5-13-22-20(16)19/h2-5,7-10,12-13,18H,6,11,14H2,1H3,(H,23,25)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GCUJBULPMFJHJA-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4 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 2021.05.07 395.13036271 28 1 1 0 0 0 0 0 1 -1