50897765 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 53 54 55 56 57 58 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 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 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 20 21 21 22 22 22 23 24 24 25 26 26 27 27 27 28 28 28 29 29 29 30 30 31 2 3 5 13 12 8 11 12 15 39 14 30 9 12 32 10 33 34 11 35 36 37 38 14 16 17 18 19 21 40 23 26 24 27 20 41 22 25 23 42 28 29 43 44 25 45 46 31 47 48 49 50 51 52 53 54 55 56 31 57 58 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 9 12 32 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 53 54 55 56 57 58 8.8427 7.8427 9.8427 6.8747 8.8427 6.3395 10.6026 8.0337 8.3427 9.3427 9.6517 7.0826 8.8427 9.7087 5.3884 7.9766 9.7087 5.1805 4.6453 3.6942 7.9766 2.9511 8.8427 4.2294 3.4863 10.6026 5.9236 2 3.159 11.5087 11.5087 7.9367 7.7362 8.4075 9.2779 9.9491 10.2181 9.9617 6.4684 7.4397 4.7742 7.4397 3.5407 8.8427 4.1005 2.8966 10.5955 6.3385 6.3844 5.5088 2.1916 1.4103 1.8084 2.5525 3.2879 3.7654 12.0444 12.0444 0.3058 0.3058 0.3058 0.0052 -0.6942 -1.6421 1.2711 -1.282 -2.233 -2.233 -1.282 -0.973 1.3058 1.8058 -1.3331 1.8058 2.8058 -0.3549 -2.0022 -1.6932 2.8058 -2.3623 3.3058 -0.0459 -0.715 3.3405 0.3142 -2.0533 -3.3405 1.785 2.8266 -0.6696 -2.3619 -2.8496 -2.8496 -2.3619 -1.5342 -0.745 -2.2485 1.4958 -2.6087 3.1158 -2.5539 3.9258 0.5605 -0.5235 3.9604 -0.1465 0.7291 0.775 -1.4636 -1.8617 -2.643 -3.4694 -3.9469 -3.2116 1.4729 3.1387 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 15 16 17 17 18 19 20 21 24 26 30 14 30 12 14 16 17 18 19 21 23 26 24 20 25 23 25 31 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 735 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003C6080000000000000B1F400001E04104000000D28C1DE043EC1F2C81002A80335775470C2803031022008D83DB864980860F2C091B1942008609400C8C8071881C00EC00000C0000201008000018000040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(5-isopropyl-2-methyl-phenyl)-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-methyl-5-propan-2-ylphenyl)-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-methyl-5-propan-2-ylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2-methyl-5-propan-2-ylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2-methyl-5-propan-2-yl-phenyl)-1-quinolin-8-ylsulfonyl-pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(5-isopropyl-2-methyl-phenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N3O3S/c1-16(2)19-12-11-17(3)20(15-19)26-24(28)21-9-6-14-27(21)31(29,30)22-10-4-7-18-8-5-13-25-23(18)22/h4-5,7-8,10-13,15-16,21H,6,9,14H2,1-3H3,(H,26,28)/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IHPLUPGCOJHSKV-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.17731291 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(C)C)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=C3N=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(C)C)NC(=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 2021.05.07 437.17731291 31 1 1 0 0 0 0 0 1 -1