20923170 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 16 8 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 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 26 26 28 28 28 29 29 30 30 31 2 3 7 17 19 28 24 25 10 42 21 24 25 27 31 11 12 32 13 16 33 14 34 35 15 36 37 15 38 39 40 41 43 44 45 18 19 20 46 22 21 23 47 48 23 49 50 26 27 27 29 51 52 53 30 54 31 55 56 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 10 7 11 12 32 3 1 11 10 13 16 33 3 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 6.2619 7.1279 5.3958 8.2619 4.9889 4.9889 5.7619 5.2619 2.866 6.2619 5.7619 7.2619 6.2619 7.7619 7.2619 4.7619 6.7619 6.2619 7.7619 6.7619 6.2619 8.2619 7.7619 4.6783 4.6783 3.732 3.732 9.2619 2.866 2 2 6.5719 5.4519 7.8445 7.1542 5.6793 6.3695 8.2368 8.2368 7.1542 7.8445 5.1419 4.7619 4.1419 4.7619 5.6419 6.8445 6.1542 8.8819 8.0719 9.2619 9.8819 9.2619 2.866 1.4631 1.4631 -0.8776 -1.3776 -0.3776 -0.8776 4.3417 0.8312 -1.7436 2.5865 1.5865 -2.6097 -3.4757 -2.6097 -4.3417 -3.4757 -4.3417 -3.4757 -0.0116 0.8544 -0.0116 1.7204 2.5865 0.8544 1.7204 3.3912 1.7817 3.0865 2.0865 -0.8776 3.5865 3.0865 2.0865 -2.0727 -4.0126 -2.3976 -1.9991 -4.5538 -4.9523 -3.8742 -3.0772 -4.9523 -4.5538 -1.7436 -2.8557 -3.4757 -4.0957 0.8544 2.7985 3.1971 0.8544 2.2574 -1.4976 -0.8776 -0.2576 4.2065 3.3965 1.7765 8 8 3 3 8 8 8 8 8 8 8 8 8 8 9 9 10 11 17 17 18 19 20 22 26 26 29 30 27 31 7 16 18 19 20 22 23 23 27 29 30 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 783 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C608000000000005801C000001E04104000000D2CC1DE063E8793481402A80335775470C2883037222008D8BBBE6CD80C66FAC4F5BB9431A864D631C8E9C79DD9020E20000080000020004000010000044000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-<I>N</I>-(2-methylcyclohexyl)benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[5,7-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(5,7-diketopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(2-methylcyclohexyl)benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25N3O5S/c1-14-6-3-4-8-17(14)24-31(28,29)19-12-15(9-10-18(19)30-2)13-25-21(26)16-7-5-11-23-20(16)22(25)27/h5,7,9-12,14,17,24H,3-4,6,8,13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VPRJZSXSPJMNAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.15149208 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCCC1NS(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCCC1NS(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC 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 2021.05.07 443.15149208 31 2 0 2 0 0 0 0 1 -1