60165879 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 17 16 8 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 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 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 6 6 7 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 20 20 21 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 37 38 38 39 39 39 41 42 42 43 44 44 45 45 46 47 48 48 48 46 4 5 11 20 19 40 88 40 41 43 48 13 19 60 19 61 38 41 87 14 15 49 16 50 51 17 52 53 18 54 55 18 56 57 58 59 23 24 22 29 30 62 25 63 64 27 65 28 66 34 35 27 28 31 67 68 69 70 71 72 73 74 38 75 76 33 36 37 39 40 77 36 78 37 79 80 81 82 83 84 85 86 42 43 44 45 46 89 47 90 47 91 92 93 94 1 2 2 1 1 2 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 33 32 39 40 77 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 10.8681 10.8681 12.6002 11.8681 9.8681 3.135 4.001 8.27 7.404 11.7341 10.8681 10.0021 12.6002 13.4662 12.6002 14.3322 13.4662 14.3322 11.7341 10.8681 1.403 2.269 10.0021 11.7341 2.269 10.8681 10.0021 11.7341 1.403 0.5369 10.8681 2.269 2.269 3.135 1.403 3.135 1.403 10.0021 1.403 3.135 9.136 9.136 8.27 10.0021 8.27 10.0021 9.136 6.538 12.6002 13.0676 13.8647 12.3881 11.9896 14.5443 14.9428 13.8647 13.0676 14.9428 14.5443 11.1972 10.3312 1.9399 2.481 2.8796 9.4651 12.2711 9.4651 12.2711 0.783 1.403 2.023 0.8469 0 0.2269 11.0802 11.4787 1.732 3.672 0.866 3.672 0.866 9.79 9.3915 1.713 0.866 1.093 10.539 3.672 10.539 7.7331 9.136 6.228 6.001 6.848 0.62 9.62 10.62 9.62 9.62 10.9525 9.4525 4.12 2.62 12.12 10.62 4.12 12.62 12.12 13.62 12.62 14.12 13.62 11.12 8.62 4.9525 5.4525 8.12 8.12 6.4525 6.62 7.12 7.12 3.9525 5.4525 5.62 8.4525 9.4525 6.9525 6.9525 7.9525 7.9525 5.12 9.9525 9.9525 3.62 2.62 2.12 2.12 1.12 1.12 0.62 2.12 12 11.6451 11.6451 14.2026 13.5123 12.0374 12.7277 14.5949 14.5949 13.5123 14.2026 12.43 10.93 4.6425 4.8699 5.5601 8.43 8.43 6.81 6.81 3.9525 3.3325 3.9525 5.9894 5.7625 4.9155 5.0374 5.7277 9.1425 6.6425 6.6425 8.2625 8.2625 5.7026 5.0123 10.4894 10.2625 9.4155 3.81 11.2625 2.43 0.81 0 2.6569 1.81 1.5831 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 20 20 23 24 25 25 26 26 32 32 33 34 35 42 42 43 44 45 46 23 24 27 28 34 35 27 28 36 37 39 36 37 43 44 45 46 47 47 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 948 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38004400000000000000000000000000000000003060C1800000000000015000001E06104800000D2EC1D826330F82C00602880221D21870C208102425000888990E0EC88C263685B71B84716866F61388A98798C8E08ED020002000080000A040004000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide;2-(4-isobutylphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-[2-[4-[[(cyclohexylamino)-oxomethyl]sulfamoyl]phenyl]ethyl]-2-methoxybenzamide;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-<I>N</I>-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloranyl-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide;2-[4-(2-methylpropyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide;2-(4-isobutylphenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28ClN3O5S.C13H18O2/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29);4-7,9-10H,8H2,1-3H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DELJFLGNKSKKDO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 699.2744997 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H46ClN3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 700.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 159 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 699.2744997 48 1 0 1 0 0 0 0 2 -1