20923188 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 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 2 2 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 18 18 20 21 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 30 30 31 3 4 8 12 17 28 14 16 10 14 16 21 37 19 25 11 32 33 13 18 13 17 34 15 19 22 19 20 20 35 36 23 38 39 24 40 26 27 25 41 42 29 43 30 44 45 46 47 31 48 31 49 50 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 47 48 49 50 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 4.6783 3.732 4.6783 7.7619 7.7619 3.732 8.2619 6.2619 2.866 5.7619 2 2 6.2619 4.7619 9.2619 5.7619 4.2619 4.7619 6.8445 6.1542 5.6419 8.0719 8.8819 5.1419 6.7368 6.7368 2.866 1.4631 1.4631 6.8819 4.4519 9.2619 9.8819 9.2619 6.0719 3.6419 4.4519 -0.4446 -0.4446 -0.9446 0.0554 4.7747 1.2642 3.0195 -1.3106 2.0195 3.0195 2.1535 0.4214 1.2874 3.8242 3.5195 2.2148 0.4214 2.1535 2.5195 1.2874 -2.1767 4.0195 -3.0427 3.5195 2.5195 -3.9087 -3.0427 -0.4446 -4.7747 -3.9087 -4.7747 3.2315 3.6301 1.2874 2.6904 1.2874 -1.3106 -2.5752 -1.7781 4.6395 3.8295 2.2095 -3.9087 -2.5058 -1.0646 -0.4446 0.1754 -5.3117 -3.9087 -5.3117 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 12 12 15 15 17 18 22 23 23 24 26 27 29 30 19 25 13 18 13 17 19 22 20 20 24 26 27 25 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 762 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001600000003C608000000000005801D000001E04104000000C0CC1DE063E8793481402A80335775470C2883037222008D8BBBE6CD80C66FAC4F5BB9431A864C631C8E9C79DD9020E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)methyl]-2-methoxy-N-(phenylmethyl)benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[5,7-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methoxy-N-(phenylmethyl)benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-5-[(5,7-diketopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H19N3O5S/c1-30-18-10-9-16(14-25-21(26)17-8-5-11-23-20(17)22(25)27)12-19(18)31(28,29)24-13-15-6-3-2-4-7-15/h2-12,24H,13-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OJCCMZITNBEXBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.10454189 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19N3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.10454189 31 0 0 0 0 0 0 0 1 -1