20923121 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 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 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 16 17 18 19 19 21 22 22 22 23 23 24 25 25 26 27 27 28 28 28 29 29 30 3 4 9 13 18 28 15 17 24 30 11 15 17 22 36 20 26 12 31 32 14 19 14 18 33 16 20 23 20 21 21 34 35 24 37 38 25 39 27 26 40 41 29 42 43 44 45 30 46 47 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 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 6.2619 8.2619 7.1279 5.3958 4.9889 4.9889 6.1686 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 4.7674 9.2619 4.5594 5.4255 6.8445 6.1542 5.6419 8.0719 8.8819 5.1419 6.7368 6.7368 2.866 1.4631 1.4631 4.3525 9.2619 9.8819 9.2619 3.993 5.4903 -0.5193 -0.5193 -1.0193 -0.0193 4.7 1.1896 -4.0309 2.9448 -1.3853 1.9448 2.9448 2.0788 0.3467 1.2128 3.7495 3.4448 2.1401 0.3467 2.0788 2.4448 1.2128 -2.2514 3.9448 -3.1174 3.4448 2.4448 -3.2219 -0.5193 -4.2 -4.7 3.1568 3.5554 1.2128 2.6157 1.2128 -1.3853 -2.6499 -1.8528 4.5648 3.7548 2.1348 -2.7612 -1.1393 -0.5193 0.1007 -4.4522 -5.3167 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 12 12 13 13 16 16 18 19 23 24 25 27 29 24 30 20 26 14 19 14 18 20 23 21 21 25 27 26 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 754 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001624000003C400000000000005801F000001E04104000000C0CE1DE063E8793481442A803BD77D470C2883037222008D8BBBE6CD80E66FAC4F5BB9739A8E4C631C8E9C79DD9020E20000080000020004000010000004000000000000000 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-(2-furylmethyl)-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]-N-(2-furanylmethyl)-2-methoxybenzenesulfonamide 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]-<I>N</I>-(furan-2-ylmethyl)-2-methoxybenzenesulfonamide 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]-N-(furan-2-ylmethyl)-2-methoxybenzenesulfonamide 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]-N-(furan-2-ylmethyl)-2-methoxy-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-(2-furfuryl)-2-methoxy-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17N3O6S/c1-28-16-7-6-13(10-17(16)30(26,27)22-11-14-4-3-9-29-14)12-23-19(24)15-5-2-8-21-18(15)20(23)25/h2-10,22H,11-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VCKGTDUIJFMUDS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.08380644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.08380644 30 0 0 0 0 0 0 0 1 -1