X7W
Summary
| Name: | 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide |
| Formula: | C25 H26 Cl F4 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 572.018 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 5-chloranyl-4-[[(1~{S},2~{S},4~{S})-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoranyl-~{N}-pyrimidin-4-yl-benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2CCC(CC2N(C)C)c2cccc(c2)C(F)(F)F)cc1F |
| InChI | InChI | 1.06 | InChI=1S/C25H26ClF4N5O2S/c1-35(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t16-,20-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | SIZNYQOMIBVCNQ-BUKVSMQUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@H]1C[C@H](CC[C@@H]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccncn3)c4cccc(c4)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN(C)[CH]1C[CH](CC[CH]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccncn3)c4cccc(c4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)[C@H]1C[C@H](CC[C@@H]1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4cccc(c4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C1CC(CCC1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4cccc(c4)C(F)(F)F |
