T3G
概要
| 表記: | 1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| 組成式: | C12 H14 F2 N2 O3 S |
| 電荷: | 0 |
| 化学式量: | 304.313 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-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[2,6-bis(fluoranyl)phenyl]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(cccc1F)F)(=O)=O)CC2)C(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H14F2N2O3S/c1-9(17)15-5-7-16(8-6-15)20(18,19)12-10(13)3-2-4-11(12)14/h2-4H,5-8H2,1H3 |
| InChIKey | InChI | 1.03 | IQKBRWMUAKOXSG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F |
