50897759 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 16 8 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 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 30 30 30 2 3 6 14 13 26 30 9 11 13 17 38 15 24 10 13 31 12 32 33 12 34 35 36 37 15 16 18 19 39 21 22 20 23 20 40 41 25 28 26 42 27 43 27 44 29 45 29 46 47 48 49 50 51 52 53 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 9 6 10 13 31 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 8.8427 7.8427 9.8427 6.8747 2.9511 8.8427 6.3395 10.6026 8.0337 8.3427 9.6517 9.3427 7.0826 8.8427 9.7087 7.9766 5.3884 9.7087 7.9766 8.8427 5.1805 4.6453 10.6026 11.5087 4.2294 3.6942 11.5087 5.9236 3.4863 2 7.9367 7.7362 8.4075 10.2181 9.9617 9.2779 9.9491 6.4684 7.4397 7.4397 8.8427 4.7742 10.5955 12.0444 4.1005 12.0444 6.3385 6.3844 5.5088 2.8966 2.1916 1.4103 1.8084 -0.1833 -0.1833 -0.1833 -0.4839 -2.8514 -1.1833 -2.1312 0.7821 -1.771 -2.7221 -1.771 -2.7221 -1.462 0.8167 1.3167 1.3167 -1.8222 2.3167 2.3167 2.8167 -0.844 -2.4913 2.8514 1.2959 -0.535 -2.1823 2.3375 -0.1749 -1.2041 -2.5424 -1.1587 -2.851 -3.3387 -2.0232 -1.2341 -3.3387 -2.851 -2.7376 1.0067 2.6267 3.4367 -3.0977 3.4714 0.9838 0.0715 2.6496 -0.6356 0.24 0.2859 -1.0125 -1.9527 -2.3508 -3.132 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 14 14 15 16 17 17 18 18 19 21 22 23 24 25 26 15 24 13 15 16 18 19 21 22 20 23 20 25 26 27 27 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 710 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B38004000000000000000000000000001600000003C6080000000000000B1F400001E04104000000C2CC1DE063EC7F2C81402A80335775470C2883031222008D83DBE6C980C66F2C4B1BB94302866D419C8E80798D1830E20000082000201004000010400040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(5-methoxy-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-(5-methoxy-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>-(5-methoxy-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-(5-methoxy-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-(5-methoxy-2-methyl-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-methoxy-2-methyl-phenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O4S/c1-15-10-11-17(29-2)14-18(15)24-22(26)19-8-5-13-25(19)30(27,28)20-9-3-6-16-7-4-12-23-21(16)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GVGXBKHGUARVSG-IBGZPJMESA-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 2021.05.07 425.14092740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)OC)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)OC)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 97 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.14092740 30 1 1 0 0 0 0 0 1 -1