20923124 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 16 8 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 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 2 2 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 17 18 19 19 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 32 32 32 33 33 33 3 4 9 13 16 32 15 18 31 33 11 15 18 22 38 20 28 12 34 35 14 19 14 16 36 17 21 20 24 20 21 37 39 23 40 41 26 27 25 42 28 43 29 44 30 45 46 31 47 31 48 49 50 51 52 53 54 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 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 47 48 49 50 51 52 53 54 6.2619 8.2619 7.1279 5.3958 4.9889 4.9889 4.2619 5.2619 5.7619 2.866 6.2619 6.7619 6.7619 6.2619 4.6783 7.7619 3.732 4.6783 7.7619 3.732 8.2619 6.2619 5.7619 2.866 2 4.7619 6.2619 2 4.2619 5.7619 4.7619 9.2619 4.7619 6.8445 6.1542 5.6419 8.0719 5.1419 8.8819 6.7368 6.7368 2.866 1.4631 4.4519 6.8819 1.4631 3.6419 6.0719 9.2619 9.8819 9.2619 4.2249 5.0719 5.2988 0.4214 0.4214 -0.0786 0.9214 5.6408 2.1303 -4.7747 3.8855 -0.4446 2.8855 3.8855 3.0195 1.2874 2.1535 4.6902 1.2874 4.3855 3.0808 3.0195 3.3855 2.1535 -1.3106 -2.1767 4.8855 4.3855 -2.1767 -3.0427 3.3855 -3.0427 -3.9087 -3.9087 0.4214 -5.6408 4.0976 4.4961 2.1535 3.5564 -0.4446 2.1535 -1.7092 -0.9121 5.5055 4.6955 -1.6397 -3.0427 3.0755 -3.0427 -4.4456 -0.1986 0.4214 1.0414 -5.9508 -6.1777 -5.3308 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 12 13 13 16 17 17 19 23 23 24 25 26 27 29 30 20 28 14 19 14 16 21 20 24 21 26 27 25 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 808 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 8 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 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-<I>N</I>-[(4-methoxyphenyl)methyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide 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-[(4-methoxyphenyl)methyl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(5,7-diketopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-p-anisyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21N3O6S/c1-31-17-8-5-15(6-9-17)13-25-33(29,30)20-12-16(7-10-19(20)32-2)14-26-22(27)18-4-3-11-24-21(18)23(26)28/h3-12,25H,13-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JMIWJOQFEIWONN-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 2021.10.14 467.11510657 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21N3O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CNS(=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 2021.10.14 COC1=CC=C(C=C1)CNS(=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 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.11510657 33 0 0 0 0 0 0 0 1 -1