T1Y
概要
| 表記: | 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| 組成式: | C12 H15 F N2 O3 S |
| 電荷: | 0 |
| 化学式量: | 286.323 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-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-(3-fluorophenyl)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(c1cccc(c1)F)(=O)=O)CC2)C(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H15FN2O3S/c1-10(16)14-5-7-15(8-6-14)19(17,18)12-4-2-3-11(13)9-12/h2-4,9H,5-8H2,1H3 |
| InChIKey | InChI | 1.03 | XHJTYTNVOUGFFA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F |
