A1ATW
N-(1-{3,5-difluoro-4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}-1H-1,2,4-triazol-3-yl)methanesulfonamide
| Created: | 2024-05-31 |
| Last modified: | 2025-05-07 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 46 |
| Chiral Atom Count | 0 |
| Bond Count | 48 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[1-[3,5-bis(fluoranyl)-4-[[4-[fluoranyl-bis(oxidanyl)-$l^{4}-sulfanyl]oxyphenoxy]methyl]phenyl]-1,2,4-triazol-3-yl]methanesulfonamide |
| Formula | C16 H15 F3 N4 O6 S2 |
| Molecular Weight | 480.439 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FS(O)(O)Oc1ccc(cc1)OCc1c(F)cc(cc1F)n1cnc(n1)NS(C)(=O)=O |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(O)F)cc3)c(F)c2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(O)(O)F)F |
| Canonical SMILES | CACTVS | 3.385 | C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O[S](O)(O)F)cc3)c(F)c2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(O)(O)F)F |
| 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 |
