ETK
概要
表記: | 4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid |
組成式: | C23 H27 F3 N2 O4 S2 |
電荷: | 0 |
化学式量: | 516.597 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 | 2.0.6 | 4-[2-[3-(cyclooctylamino)-2,5,6-tris(fluoranyl)-4-sulfamoyl-phenyl]sulfanylethyl]benzoic acid |
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/C23H27F3N2O4S2/c24-17-18(25)22(34(27,31)32)20(28-16-6-4-2-1-3-5-7-16)19(26)21(17)33-13-12-14-8-10-15(11-9-14)23(29)30/h8-11,16,28H,1-7,12-13H2,(H,29,30)(H2,27,31,32) |
InChIKey | InChI | 1.03 | NSPLIZZJJJBIDP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCC3 |
SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1c(F)c(F)c(SCCc2ccc(cc2)C(O)=O)c(F)c1NC3CCCCCCC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCC3)F)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CCSc2c(c(c(c(c2F)F)S(=O)(=O)N)NC3CCCCCCC3)F)C(=O)O |