5I4
Summary
| Name: | ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide |
| Formula: | C23 H19 F3 N6 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 548.561 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H19F3N6O3S2/c24-12-4-5-14(25)18(10-12)37(33,34)32-15-3-1-2-13(19(15)26)20-21(16-6-7-29-23(27)30-16)36-22(31-20)17-11-35-9-8-28-17/h1-7,10,17,28,32H,8-9,11H2,(H2,27,29,30)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | SQCVSCOLOVRLEJ-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[C@@H]5COCCN5 |
| SMILES | CACTVS | 3.385 | Nc1nccc(n1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)[CH]5COCCN5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)[C@@H]4COCCN4)c5ccnc(n5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)NS(=O)(=O)c2cc(ccc2F)F)F)c3c(sc(n3)C4COCCN4)c5ccnc(n5)N |
