XLE
Summary
| Name: | 4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}benzene-1-sulfonamide |
| Formula: | C25 H29 F3 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 550.596 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[1-[3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(cc1)CC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C25H29F3N6O3S/c1-17-30-32-34(31-17)16-21-15-22(25(26,27)28)6-4-20(21)5-9-24(35)33-12-10-19(11-13-33)14-18-2-7-23(8-3-18)38(29,36)37/h2-4,6-8,15,19H,5,9-14,16H2,1H3,(H2,29,36,37) |
| InChIKey | InChI | 1.06 | DJLBRAJSLFBSJD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)S(=O)(=O)N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)S(=O)(=O)N)C(F)(F)F |
