A1ATW
Summary
| Name: | N-(1-{3,5-difluoro-4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}-1H-1,2,4-triazol-3-yl)methanesulfonamide |
| Formula: | C16 H15 F3 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 480.439 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(1-{3,5-difluoro-4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}-1H-1,2,4-triazol-3-yl)methanesulfonamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[1-[3,5-bis(fluoranyl)-4-[[4-[fluoranyl-bis(oxidanyl)-$l^{4}-sulfanyl]oxyphenoxy]methyl]phenyl]-1,2,4-triazol-3-yl]methanesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FS(O)(O)Oc1ccc(cc1)OCc1c(F)cc(cc1F)n1cnc(n1)NS(C)(=O)=O |
| InChI | InChI | 1.06 | InChI=1S/C16H15F3N4O6S2/c1-30(24,25)22-16-20-9-23(21-16)10-6-14(17)13(15(18)7-10)8-28-11-2-4-12(5-3-11)29-31(19,26)27/h2-7,9,26-27H,8H2,1H3,(H,21,22) |
| InChIKey | InChI | 1.06 | LBQCKJQTXWRFFV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(O)F)cc3)c(F)c2 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(O)F)cc3)c(F)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(O)(O)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(O)(O)F)F |
