3UI
概要
| 表記: | N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide |
| 組成式: | C21 H23 Cl F3 N3 O4 S |
| 電荷: | 0 |
| 化学式量: | 505.938 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C21H23ClF3N3O4S/c1-2-33(30,31)19-4-3-16(22)9-15(19)13-27-20(29)14-10-17(28-7-5-26-6-8-28)12-18(11-14)32-21(23,24)25/h3-4,9-12,26H,2,5-8,13H2,1H3,(H,27,29) |
| InChIKey | InChI | 1.03 | FNPFZOPPAGELAN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(Cl)cc1CNC(=O)c2cc(OC(F)(F)F)cc(c2)N3CCNCC3 |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(Cl)cc1CNC(=O)c2cc(OC(F)(F)F)cc(c2)N3CCNCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)c1ccc(cc1CNC(=O)c2cc(cc(c2)OC(F)(F)F)N3CCNCC3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)c1ccc(cc1CNC(=O)c2cc(cc(c2)OC(F)(F)F)N3CCNCC3)Cl |
