51358972 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 58 59 17 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 2 2 2 2 3 3 6 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 25 25 25 26 26 27 27 28 28 29 29 30 31 31 31 32 32 33 33 34 35 35 35 23 4 5 8 19 14 25 18 22 11 12 10 11 14 36 12 13 37 15 38 39 40 16 18 17 20 21 17 22 41 23 28 29 26 42 27 43 24 24 44 31 45 46 30 47 30 48 32 49 33 50 51 52 53 54 34 55 34 56 35 57 58 59 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 9 10 14 11 36 2 1 10 9 12 13 37 1 1 11 8 15 9 38 2 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 58 59 10.274 6 9.3958 6 6 8.5081 12.0321 7 8.5298 8.5298 7.5836 7.5836 9.3958 9.3958 7.273 10.2619 10.2619 9.3798 5 7.9408 6.2944 11.1719 10.2778 11.1799 10.2619 7.6301 5.9838 4.5 4.5 6.6516 10.2619 3.5 3.5 3 2 8.4399 8.4399 6.9711 7.8346 7.0462 10.7988 8.5475 5.8804 11.718 10.8725 10.4739 8.0442 5.3771 4.81 4.81 6.459 9.6419 10.2619 10.8819 3.19 3.19 2 1.38 2 3.6128 0.0435 -1.9565 1.0435 -0.9565 2.575 0.5404 0.0435 -0.4565 0.5435 -0.7612 0.8483 1.0435 -0.9565 -1.7117 0.5435 -0.4565 2.085 0.0435 -2.456 -1.918 1.0504 2.6128 2.092 -2.4565 -3.4066 -2.8685 0.9095 -0.8225 -3.6128 -3.4565 0.9095 -0.8225 0.0435 0.0435 -1.3017 1.3888 -0.8574 1.4152 1.1575 -0.7665 -2.3282 -1.4565 2.3999 -2.5641 -1.8739 -3.868 -2.9963 1.4465 -1.3594 -4.2021 -3.4565 -4.0765 -3.4565 1.4465 -1.3594 0.6635 0.0435 -0.5765 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 15 15 19 19 20 21 26 27 28 29 32 33 36 37 15 20 21 28 29 26 27 30 30 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 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 00000371E07A3800440000000000000000000000000160000000306081000000000040814000001E06004000000D2EE1D8063201820004028802A0520070C208102020000888190806C8482032819111862008668000888987BCCDE09E90000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,3aR,9bR)-8-chloro-4-ethoxy-3-phenyl-2-(p-tolylsulfonyl)-1,3,3a,9b-tetrahydrobenzo[e]isoindole-6,9-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,3aR,9bR)-8-chloro-4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,3a,9b-tetrahydrobenzo[e]isoindole-6,9-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>,3<I>a</I><I>R</I>,9<I>b</I><I>R</I>)-8-chloro-4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,3<I>a</I>,9<I>b</I>-tetrahydrobenzo[e]isoindole-6,9-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,3aR,9bR)-8-chloro-4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,3a,9b-tetrahydrobenzo[e]isoindole-6,9-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,3aR,9bR)-8-chloranyl-4-ethoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3,3a,9b-tetrahydrobenzo[e]isoindole-6,9-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,3aR,9bR)-8-chloro-4-ethoxy-3-phenyl-2-tosyl-1,3,3a,9b-tetrahydrobenz[e]isoindole-6,9-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H24ClNO5S/c1-3-34-23-13-19-22(30)14-21(28)27(31)24(19)20-15-29(26(25(20)23)17-7-5-4-6-8-17)35(32,33)18-11-9-16(2)10-12-18/h4-14,20,25-26H,3,15H2,1-2H3/t20-,25-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IMFGBVLBRSPBOJ-XZZVZQAVSA-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 2021.05.07 509.1063717 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24ClNO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC2=C(C3C1C(N(C3)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5)C(=O)C(=CC2=O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC2=C([C@H]3[C@@H]1[C@@H](N(C3)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5)C(=O)C(=CC2=O)Cl 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 2021.05.07 509.1063717 35 3 3 0 0 0 0 0 1 -1