XR0
Summary
| Name: | 3-fluoro-4-{[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]methyl}benzene-1-sulfonamide |
| Formula: | C24 H27 F4 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 569.575 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-fluoro-4-{[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazin-1-yl]methyl}benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 3-fluoranyl-4-[[4-[3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]methyl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(CN2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F)(F)F)c(F)c1 |
| InChI | InChI | 1.06 | InChI=1S/C24H27F4N7O3S/c1-16-30-32-35(31-16)15-19-12-20(24(26,27)28)5-2-17(19)4-7-23(36)34-10-8-33(9-11-34)14-18-3-6-21(13-22(18)25)39(29,37)38/h2-3,5-6,12-13H,4,7-11,14-15H2,1H3,(H2,29,37,38) |
| InChIKey | InChI | 1.06 | KMNIEMJCFHTJEC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc(cc4F)S(=O)(=O)N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)Cc4ccc(cc4F)S(=O)(=O)N)C(F)(F)F |
