XQW
Summary
| Name: | 4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-sulfonyl]benzene-1-sulfonamide |
| Formula: | C23 H26 F3 N7 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 601.622 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[4-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperazine-1-sulfonyl]benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 4-[4-[3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]sulfonylbenzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C23H26F3N7O5S2/c1-16-28-30-33(29-16)15-18-14-19(23(24,25)26)4-2-17(18)3-9-22(34)31-10-12-32(13-11-31)40(37,38)21-7-5-20(6-8-21)39(27,35)36/h2,4-8,14H,3,9-13,15H2,1H3,(H2,27,35,36) |
| InChIKey | InChI | 1.06 | MYBWJHNUYIIVMQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)S(=O)(=O)N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)S(=O)(=O)N)C(F)(F)F |
