20923142 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 18 19 19 21 22 22 22 23 23 23 24 24 25 25 26 27 27 27 3 4 8 12 15 27 17 18 10 17 18 13 32 20 26 11 28 29 14 16 14 15 22 23 30 31 21 21 33 19 20 20 24 34 35 36 37 38 39 40 25 41 26 42 43 44 45 46 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 6.2619 8.2619 7.1279 5.3958 4.9889 4.9889 5.2619 5.7619 2.866 6.2619 6.7619 6.7619 6.2619 6.2619 7.7619 7.7619 4.6783 4.6783 3.732 3.732 8.2619 5.7619 7.2619 2.866 2 2 9.2619 6.8445 6.1542 5.6419 5.6419 5.1419 8.0719 8.8819 5.2249 5.4519 6.2988 7.2619 7.8819 7.2619 2.866 1.4631 1.4631 9.2619 9.8819 9.2619 -1.3106 -1.3106 -1.8106 -0.8106 3.9087 0.3982 2.1535 -2.1767 1.1535 2.1535 1.2874 -0.4446 -3.0427 0.4214 -0.4446 1.2874 2.9582 1.3487 2.6535 1.6535 0.4214 -3.9087 -3.0427 3.1535 2.6535 1.6535 -1.3106 2.3655 2.764 -3.0427 0.4214 -2.1767 1.8244 0.4214 -3.5987 -4.4456 -4.2187 -3.6627 -3.0427 -2.4227 3.7735 2.9635 1.3435 -1.9306 -1.3106 -0.6906 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 12 12 15 16 19 19 24 25 20 26 14 16 14 15 21 21 20 24 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 675 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 00000371E07B38004000000000000000000000000001600000003C400000000000005801C000001E04104000000C2CC1DE063E8793481402A80335775470C2883037222008D8BBBE6CD80C66FAC4F5BB9431A864D631C8E9C79DD9020E20000080000020004000010000004000000000000000 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]-N-isopropyl-2-methoxy-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-propan-2-ylbenzenesulfonamide 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>-propan-2-ylbenzenesulfonamide 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-propan-2-ylbenzenesulfonamide 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-propan-2-yl-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]-N-isopropyl-2-methoxy-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O5S/c1-11(2)20-27(24,25)15-9-12(6-7-14(15)26-3)10-21-17(22)13-5-4-8-19-16(13)18(21)23/h4-9,11,20H,10H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BBAUGPSFIADKMT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.10454189 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NS(=O)(=O)C1=C(C=CC(=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NS(=O)(=O)C1=C(C=CC(=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)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 2021.05.07 389.10454189 27 0 0 0 0 0 0 0 1 -1