VCK
概要
| 表記: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide |
| 組成式: | C22 H22 F6 N2 O5 S |
| 電荷: | 0 |
| 化学式量: | 540.476 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 | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide |
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/C22H22F6N2O5S/c1-3-36(34,35)16-10-4-13(5-11-16)17(12-18(31)29-2)19(32)30-15-8-6-14(7-9-15)20(33,21(23,24)25)22(26,27)28/h4-11,17,33H,3,12H2,1-2H3,(H,29,31)(H,30,32)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | FQOWZQYVIFDJJK-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(cc1)[CH](CC(=O)NC)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)c1ccc(cc1)[C@@H](CC(=O)NC)C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCS(=O)(=O)c1ccc(cc1)C(CC(=O)NC)C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O |
