50918543 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 16 8 8 8 8 7 7 7 7 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 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 2 3 6 15 14 8 9 10 12 14 18 36 16 19 11 14 29 13 30 31 13 32 33 34 35 16 17 19 20 37 21 23 22 22 38 24 27 39 26 40 25 41 26 28 42 43 44 45 46 47 48 2 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 10 6 11 14 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 3 2 4 4.968 5.3958 3 5.5032 4.8122 4.8122 3.809 3.5 2.191 2.5 4.7601 3 3.866 2.134 6.4543 3.866 2.134 6.6622 3 7.1974 7.6132 8.3564 8.1485 5.919 9.3074 3.906 4.1064 3.4352 1.6246 1.881 2.5648 1.8936 5.3743 1.597 1.597 3 7.0685 7.7422 8.6092 5.5042 5.4583 6.3339 9.1158 9.8971 9.499 0.2228 0.2228 0.2228 0.5234 -1.7772 1.2228 2.1707 -0.9724 -2.5819 1.8106 2.7617 1.8106 2.7617 1.5016 -0.7772 -1.2772 -1.2772 1.8617 -2.2772 -2.2772 0.8836 -2.7772 2.5308 0.5745 1.2437 2.2218 0.2144 0.9347 1.1982 2.8906 3.3783 2.0628 1.2737 3.3783 2.8906 2.7772 -0.9672 -2.5872 -3.3972 3.1373 -0.0319 2.6367 0.6752 -0.2004 -0.2463 0.345 0.7431 1.5243 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 9 10 15 15 16 17 18 18 19 20 21 23 24 25 8 9 16 19 14 16 17 19 20 21 23 22 22 24 26 25 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 682 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BB800400000000000000000000000000162C0000030600000000000005801F400001E04144000000C28C1DE0432C1B2D00002A90325725270C2001421120028983DB8749A0860B2C091B194200C609480C8C8071881400E08000200200201201000040040040240000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,4-dimethylphenyl)pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,4-dimethylphenyl)-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-<I>N</I>-(2,4-dimethylphenyl)pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,4-dimethylphenyl)pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,4-dimethylphenyl)pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-benzofurazan-4-ylsulfonyl-N-(2,4-dimethylphenyl)pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N4O4S/c1-12-8-9-14(13(2)11-12)20-19(24)16-6-4-10-23(16)28(25,26)17-7-3-5-15-18(17)22-27-21-15/h3,5,7-9,11,16H,4,6,10H2,1-2H3,(H,20,24)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HZJBCQDWWJGHLX-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.12052631 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=NON=C43)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=NON=C43)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.12052631 28 1 1 0 0 0 0 0 1 -1