51041672 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 57 16 8 8 8 8 8 7 6 6 6 6 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 1 1 2 2 5 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 15 15 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 28 28 28 29 30 30 31 31 32 33 33 33 34 34 34 3 4 7 17 14 28 18 21 8 10 9 13 35 11 14 11 36 37 12 15 18 19 20 16 16 21 38 23 24 22 26 39 27 40 25 25 41 30 42 31 43 44 29 45 29 46 33 47 48 49 32 50 32 51 34 52 53 54 55 56 57 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 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 8 7 9 13 35 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 57 6 9.3958 6 6 8.5081 12.0321 7 7.5836 8.5298 7.5836 8.5298 9.3958 7.273 9.3958 10.2619 10.2619 5 9.3798 7.9408 6.2944 11.1719 10.2778 4.5 4.5 11.1799 7.6301 5.9838 10.2619 6.6516 3.5 3.5 3 10.2619 2 6.9711 7.8346 7.0462 10.7988 8.5475 5.8804 10.2754 4.81 4.81 11.718 8.0442 5.3771 10.8725 10.4739 6.459 3.19 3.19 9.6419 10.2619 10.8819 2 1.38 2 0.5435 -1.4565 1.5435 -0.4565 3.075 1.0404 0.5435 -0.2612 0.0435 1.3482 1.0435 1.5435 -1.2117 -0.4565 1.0435 0.0435 0.5435 2.585 -1.956 -1.418 1.5504 3.1128 -0.3225 1.4095 2.592 -2.9066 -2.3685 -1.9565 -3.1128 -0.3225 1.4095 0.5435 -2.9565 0.5435 -0.3574 1.9152 1.6575 -0.2665 -1.8282 -0.9565 3.7328 -0.8594 1.9465 2.8999 -3.368 -2.4963 -2.0642 -1.3739 -3.7021 -0.8594 1.9465 -2.9565 -3.5765 -2.9565 1.1635 0.5435 -0.0765 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 12 13 13 14 15 17 17 19 20 23 24 26 27 30 31 13 11 14 12 15 19 20 16 16 23 24 26 27 30 31 29 29 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 910 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38004000000000000000000000000001600000003060C1000000000058815000001E04004000000C2CE1D8063207820004028802A0520070C208102420000888190E0CC80C263284B51B863928E6C01188A987BFCDF0DEF000030000180000E000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-3-phenyl-2-(p-tolylsulfonyl)-1,3-dihydrobenzo[e]isoindole-6,9-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobenzo[e]isoindole-6,9-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobenzo[e]isoindole-6,9-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobenzo[e]isoindole-6,9-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydrobenzo[e]isoindole-6,9-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-ethoxy-3-phenyl-2-tosyl-1,3-dihydrobenz[e]isoindole-6,9-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H23NO5S/c1-3-33-24-15-20-22(29)13-14-23(30)25(20)21-16-28(27(26(21)24)18-7-5-4-6-8-18)34(31,32)19-11-9-17(2)10-12-19/h4-15,27H,3,16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MGTXTOFYCZDIGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.12969401 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H23NO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C2C(N(CC2=C3C(=O)C=CC(=O)C3=C1)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=C2C(N(CC2=C3C(=O)C=CC(=O)C3=C1)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.12969401 34 1 0 1 0 0 0 0 1 -1