49842897 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 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 29 2 3 5 13 12 8 10 12 16 37 14 25 9 12 30 11 31 32 11 33 34 35 36 14 15 17 18 38 20 21 19 22 19 39 40 24 26 23 41 27 42 28 29 28 43 27 44 45 46 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 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 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 7.8916 6.8916 8.8916 5.9236 7.8916 5.3884 9.6516 7.0826 7.3916 8.7006 8.3916 6.1316 7.8916 8.7576 7.0256 4.4374 8.7576 7.0256 7.8916 4.2294 3.6942 9.6516 2.7431 3.2784 10.5577 4.9726 10.5577 2.5352 2 6.9856 6.7852 7.4564 9.267 9.0106 8.3268 8.9981 5.5173 6.4887 6.4887 7.8916 3.8231 9.6444 3.1495 11.0934 5.3874 5.4333 4.5577 11.0934 1.9456 1.5851 1.5392 2.4149 -0.1833 -0.1833 -0.1833 -0.4839 -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 -2.1823 -0.535 1.2959 -0.1749 2.3375 -1.2041 -2.8514 -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 0.0715 0.9838 -0.6356 0.24 0.2859 2.6496 -1.0125 -2.3906 -3.2662 -3.3121 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 24 25 14 25 12 14 15 17 18 20 21 19 22 19 24 23 27 28 28 27 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 00000371E07B30004000000000000000000000000001600000003C6080000000000000B1F400001E04104000000C28C1DE043EC1F2C81002A80335775470C2803031022008D83DB864980860F2C091B1942008609400C8C8071881800E400000C0000201008000018000040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2,5-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-(2,5-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>-(2,5-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2,5-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-(2,5-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-(2,5-dimethylphenyl)-1-(8-quinolylsulfonyl)pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O3S/c1-15-10-11-16(2)18(14-15)24-22(26)19-8-5-13-25(19)29(27,28)20-9-3-6-17-7-4-12-23-21(17)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 QJNWPHOXGBKSAD-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=CC(=C(C=C1)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=CC(=C(C=C1)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 2021.05.07 409.14601278 29 1 1 0 0 0 0 0 1 -1