5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
C125H152Cl6F14N24O14S12 — CID 158708455
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
SMILESCN(C)[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(CC(O)C1CC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CC1(F)CC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCCF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCO)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(c1cnn(C)c1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C25H26ClF4N3O2S2.C21H28ClFN4O3S2.C20H24ClF4N3O3S2.C20H25ClF2N4O2S2.C20H24ClFN6O2S2.C19H25ClF2N4O2S2/c1-33(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)32-21-13-19(27)23(12-18(21)26)37(34,35)14-24-31-8-9-36-24;1-27(12-19(28)13-6-7-13)18-5-3-2-4-16(18)25-17-11-15(23)20(10-14(17)22)32(29,30)26-21-24-8-9-31-21;1-28(5-6-29)17-8-12(20(23,24)25)2-3-15(17)27-16-10-14(22)18(9-13(16)21)33(30,31)11-19-26-4-7-32-19;1-27(12-20(23)6-7-20)17-5-3-2-4-15(17)25-16-11-14(22)18(10-13(16)21)31(28,29)26-19-24-8-9-30-19;1-27-12-13(11-24-27)28(2)18-6-4-3-5-16(18)25-17-10-15(22)19(9-14(17)21)32(29,30)26-20-23-7-8-31-20;1-26(9-4-7-21)17-6-3-2-5-15(17)24-16-12-14(22)18(11-13(16)20)30(27,28)25-19-23-8-10-29-19/h3-5,8-10,12-13,16,20,22,32H,6-7,11,14H2,1-2H3;8-11,13,16,18-19,25,28H,2-7,12H2,1H3,(H,24,26);4,7,9-10,12,15,17,27,29H,2-3,5-6,8,11H2,1H3;8-11,15,17,25H,2-7,12H2,1H3,(H,24,26);7-12,16,18,25H,3-6H2,1-2H3,(H,23,26);8,10-12,15,17,24H,2-7,9H2,1H3,(H,23,25)/t16-,20+,22+;16-,18-,19?;12-,15-,17-;15-,17-;16-,18-;15-,17-/m100000/s1
InChIKeyIIKNFRSINKNHOH-PQPQBMRSSA-N
MW3078.24 g/mol
LogP29.09
Rot. Bonds48
About 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (PubChem CID 158708455) has the molecular formula C125H152Cl6F14N24O14S12 and a molecular weight of 3078.24 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.
Molecular Properties
| Compound Name | 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine |
|---|---|
| PubChem CID | 158708455 |
| Molecular Formula | C125H152Cl6F14N24O14S12 |
| Molecular Weight | 3078.24 g/mol |
| Exact Mass | 3072.65 |
| IUPAC Name | 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine |
| SMILES | CN(C)[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(CC(O)C1CC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CC1(F)CC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCCF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCO)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(c1cnn(C)c1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl |
| InChI | InChI=1S/C25H26ClF4N3O2S2.C21H28ClFN4O3S2.C20H24ClF4N3O3S2.C20H25ClF2N4O2S2.C20H24ClFN6O2S2.C19H25ClF2N4O2S2/c1-33(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)32-21-13-19(27)23(12-18(21)26)37(34,35)14-24-31-8-9-36-24;1-27(12-19(28)13-6-7-13)18-5-3-2-4-16(18)25-17-11-15(23)20(10-14(17)22)32(29,30)26-21-24-8-9-31-21;1-28(5-6-29)17-8-12(20(23,24)25)2-3-15(17)27-16-10-14(22)18(9-13(16)21)33(30,31)11-19-26-4-7-32-19;1-27(12-20(23)6-7-20)17-5-3-2-4-15(17)25-16-11-14(22)18(10-13(16)21)31(28,29)26-19-24-8-9-30-19;1-27-12-13(11-24-27)28(2)18-6-4-3-5-16(18)25-17-10-15(22)19(9-14(17)21)32(29,30)26-20-23-7-8-31-20;1-26(9-4-7-21)17-6-3-2-5-15(17)24-16-12-14(22)18(11-13(16)20)30(27,28)25-19-23-8-10-29-19/h3-5,8-10,12-13,16,20,22,32H,6-7,11,14H2,1-2H3;8-11,13,16,18-19,25,28H,2-7,12H2,1H3,(H,24,26);4,7,9-10,12,15,17,27,29H,2-3,5-6,8,11H2,1H3;8-11,15,17,25H,2-7,12H2,1H3,(H,24,26);7-12,16,18,25H,3-6H2,1-2H3,(H,23,26);8,10-12,15,17,24H,2-7,9H2,1H3,(H,23,25)/t16-,20+,22+;16-,18-,19?;12-,15-,17-;15-,17-;16-,18-;15-,17-/m100000/s1 |
| InChIKey | IIKNFRSINKNHOH-PQPQBMRSSA-N |
| XLogP | 29.09 |
| TPSA | 480.20 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 195 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3078.24 |
| LogP ≤ 5 | 29.09 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 40 |
Frequently Asked Questions
What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
The IUPAC name of 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine (CID 158708455) is 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is CN(C)[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(CC(O)C1CC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CC1(F)CC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCCF)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.CN(CCO)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl.CN(c1cnn(C)c1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
The InChIKey is IIKNFRSINKNHOH-PQPQBMRSSA-N. The full InChI is InChI=1S/C25H26ClF4N3O2S2.C21H28ClFN4O3S2.C20H24ClF4N3O3S2.C20H25ClF2N4O2S2.C20H24ClFN6O2S2.C19H25ClF2N4O2S2/c1-33(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)32-21-13-19(27)23(12-18(21)26)37(34,35)14-24-31-8-9-36-24;1-27(12-19(28)13-6-7-13)18-5-3-2-4-16(18)25-17-11-15(23)20(10-14(17)22)32(29,30)26-21-24-8-9-31-21;1-28(5-6-29)17-8-12(20(23,24)25)2-3-15(17)27-16-10-14(22)18(9-13(16)21)33(30,31)11-19-26-4-7-32-19;1-27(12-20(23)6-7-20)17-5-3-2-4-15(17)25-16-11-14(22)18(10-13(16)21)31(28,29)26-19-24-8-9-30-19;1-27-12-13(11-24-27)28(2)18-6-4-3-5-16(18)25-17-10-15(22)19(9-14(17)21)32(29,30)26-20-23-7-8-31-20;1-26(9-4-7-21)17-6-3-2-5-15(17)24-16-12-14(22)18(11-13(16)20)30(27,28)25-19-23-8-10-29-19/h3-5,8-10,12-13,16,20,22,32H,6-7,11,14H2,1-2H3;8-11,13,16,18-19,25,28H,2-7,12H2,1H3,(H,24,26);4,7,9-10,12,15,17,27,29H,2-3,5-6,8,11H2,1H3;8-11,15,17,25H,2-7,12H2,1H3,(H,24,26);7-12,16,18,25H,3-6H2,1-2H3,(H,23,26);8,10-12,15,17,24H,2-7,9H2,1H3,(H,23,25)/t16-,20+,22+;16-,18-,19?;12-,15-,17-;15-,17-;16-,18-;15-,17-/m100000/s1.
What are the key properties of 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine?
5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine has a molecular weight of 3078.24 g/mol, XLogP of 29.09, 48 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[3-fluoropropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[methyl-(1-methylpyrazol-4-yl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)anilino]-5-(trifluoromethyl)cyclohexyl]-methylamino]ethanol;(1S,2S,4R)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N,2-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 158708455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158708455 — identifiers, structure, computed properties (public domain)
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