A1B7H
Summary
| Name: | 4-({4-[(1s,4s)-4-hydroxy-4-methylcyclohexyl]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-N,3-dimethylbenzene-1-sulfonamide |
| Formula: | C20 H25 F3 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 458.498 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-({4-[(1s,4s)-4-hydroxy-4-methylcyclohexyl]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-N,3-dimethylbenzene-1-sulfonamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N},3-dimethyl-4-[[4-(4-methyl-4-oxidanyl-cyclohexyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CNS(=O)(=O)c1ccc(Nc2nc(c(cn2)C(F)(F)F)C2CCC(C)(O)CC2)c(C)c1 |
| InChI | InChI | 1.06 | InChI=1S/C20H25F3N4O3S/c1-12-10-14(31(29,30)24-3)4-5-16(12)26-18-25-11-15(20(21,22)23)17(27-18)13-6-8-19(2,28)9-7-13/h4-5,10-11,13,24,28H,6-9H2,1-3H3,(H,25,26,27)/t13-,19+ |
| InChIKey | InChI | 1.06 | GLZXEFWSDKMSRD-XVDXERDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[S](=O)(=O)c1ccc(Nc2ncc(c(n2)[C@H]3CC[C@@](C)(O)CC3)C(F)(F)F)c(C)c1 |
| SMILES | CACTVS | 3.385 | CN[S](=O)(=O)c1ccc(Nc2ncc(c(n2)[CH]3CC[C](C)(O)CC3)C(F)(F)F)c(C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(ccc1Nc2ncc(c(n2)C3CCC(CC3)(C)O)C(F)(F)F)S(=O)(=O)NC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(ccc1Nc2ncc(c(n2)C3CCC(CC3)(C)O)C(F)(F)F)S(=O)(=O)NC |
