50918542 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 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 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 18 18 18 19 19 20 21 21 22 22 23 24 25 25 26 26 27 27 28 29 29 29 2 3 7 16 15 9 10 24 29 11 14 15 18 37 17 20 12 15 30 13 31 32 14 35 36 33 34 17 19 20 21 38 39 22 40 23 24 25 23 41 42 26 27 43 28 44 28 45 46 47 48 49 2 2 1 1 2 1 1 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 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 11 7 12 15 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 3 2 4 4.968 5.3958 8.3564 3 5.5032 4.8122 4.8122 3.809 3.5 2.5 2.191 4.7601 3 3.866 6.4543 2.134 3.866 7.1974 2.134 3 8.1485 6.9895 8.8916 7.7326 8.6837 9.3074 3.906 4.1064 3.4352 1.6246 1.881 2.5648 1.8936 5.3743 6.1632 6.9428 1.597 1.597 3 6.3998 9.4813 7.6038 9.1445 9.1158 9.8971 9.499 -0.4776 -0.4776 -0.4776 -0.177 -2.4776 0.5432 0.5224 1.4702 -1.6729 -3.2824 1.1101 2.0612 2.0612 1.1101 0.8011 -1.4776 -1.9776 1.1612 -1.9776 -2.9776 1.8304 -2.9776 -3.4776 1.5214 2.8085 2.1905 3.4776 3.1686 0.2342 0.4978 2.1901 2.6778 1.3623 0.5732 2.6778 2.1901 2.0767 0.6138 0.7795 -1.6676 -3.2876 -4.0976 3.0001 1.9989 4.0841 3.5835 -0.3555 0.0426 0.8238 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 10 11 16 16 17 19 20 21 21 22 24 25 26 27 9 10 17 20 15 17 19 20 22 23 24 25 23 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 685 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162C0000030600000000000005801F400001E04144000000C2CC1DE0632C7B2D00402A90325725270C208142032002898BDBE7C9A0C66B284B1BB94302C66D69188E80798C1200E00000000200801200000000040100240000000000000 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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-benzofurazan-4-ylsulfonyl-N-o-anisyl-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N4O5S/c1-27-16-9-3-2-6-13(16)12-20-19(24)15-8-5-11-23(15)29(25,26)17-10-4-7-14-18(17)22-28-21-14/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,20,24)/t15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WPKIHIGHUMTVID-HNNXBMFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.11544092 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC(=O)C2CCCN2S(=O)(=O)C3=CC=CC4=NON=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=CC4=NON=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.11544092 29 1 1 0 0 0 0 0 1 -1