T71
概要
| 表記: | 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| 組成式: | C14 H20 N2 O3 S |
| 電荷: | 0 |
| 化学式量: | 296.385 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | N2(CCN(S(c1c(ccc(c1)C)C)(=O)=O)CC2)C(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C14H20N2O3S/c1-11-4-5-12(2)14(10-11)20(18,19)16-8-6-15(7-9-16)13(3)17/h4-5,10H,6-9H2,1-3H3 |
| InChIKey | InChI | 1.03 | ISTPGRLEOGSGGV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc(C)ccc2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)S(=O)(=O)N2CCN(CC2)C(=O)C)C |
