4834110 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 17 17 16 8 8 8 8 8 7 7 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 2 3 3 3 3 4 4 7 8 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 31 22 23 5 6 9 16 15 17 15 20 12 34 21 24 44 12 13 14 32 15 33 35 36 37 38 39 40 22 23 20 41 42 19 20 24 21 25 26 27 28 43 29 45 31 46 30 47 30 48 31 49 50 51 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 12 9 11 15 33 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 10.8134 7.5208 8.8564 6.2781 9.807 7.9059 7.9244 4.3211 8.5458 4.6783 6.8994 7.5673 5.9209 7.2101 7.2566 9.1671 5.9674 4.6783 3.732 4.9889 3.732 10.1456 8.4993 5.2619 2.866 2.866 10.4563 8.8099 2 9.7884 2 7.5061 7.9813 8.9598 5.7931 5.3142 6.0488 7.7994 7.4027 6.6208 5.988 6.5812 5.8819 4.8709 2.866 2.866 11.0629 8.3958 1.4631 9.981 1.4631 2.2964 3.3726 1.884 -0.4295 1.5733 2.1946 -0.9676 -0.8419 0.9335 -4.1462 1.4715 0.7272 1.2653 2.4221 -0.2233 2.8345 -1.38 -2.5368 -2.8415 -1.5862 -3.8415 3.0407 3.5788 -3.3415 -2.3415 -4.3415 3.9912 4.5293 -2.8415 4.7355 -3.8415 1.5994 0.2658 0.472 1.872 1.1375 0.6587 2.2294 3.0114 2.6147 -1.9997 -1.4674 -3.3415 -4.7355 -1.7215 -4.9615 4.1191 4.9908 -2.5315 5.3249 -4.1515 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 16 16 18 18 19 19 21 22 23 25 26 27 28 29 21 24 11 22 23 19 24 21 25 26 27 28 29 31 30 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 747 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380046000000000000000000000000016000000030600000000000005801F400001E06104000000D2EE1DE263EC9F2C99402A803B4F74C72C2803035072008D9B1F866D80A20FAC1979587218864D001C8C9C7BCD8E38E80000000008200800000000001040100000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1H-indol-3-yl)-2-oxo-ethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1<I>H</I>-indol-3-yl)-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1H-indol-3-yl)-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1H-indol-3-yl)-2-oxidanylidene-ethyl] 2-[[2,6-bis(chloranyl)phenyl]sulfonylamino]-3-methyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,6-dichlorophenyl)sulfonylamino]-3-methyl-butyric acid [2-(1H-indol-3-yl)-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20Cl2N2O5S/c1-12(2)19(25-31(28,29)20-15(22)7-5-8-16(20)23)21(27)30-11-18(26)14-10-24-17-9-4-3-6-13(14)17/h3-10,12,19,24-25H,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RBYIMXNASLXXRG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.0469983 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20Cl2N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C3Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C3Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.0469983 31 1 0 1 0 0 0 0 1 -1