F76
概要
表記: | 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate |
組成式: | C23 H23 N3 O5 S |
電荷: | 0 |
化学式量: | 453.511 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 | 2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate |
OpenEye OEToolkits | 1.7.6 | [2-oxidanylidene-2-[(4-sulfamoylphenyl)amino]ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate |
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 | O=S(=O)(N)c1ccc(cc1)NC(=O)COC(=O)c2c4c(nc3ccccc23)CCCCC4 |
InChI | InChI | 1.03 | InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30) |
InChIKey | InChI | 1.03 | CZNAHALNBRNZRG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1 |
SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c3c(n2)CCCCC3)C(=O)OCC(=O)Nc4ccc(cc4)S(=O)(=O)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c3c(n2)CCCCC3)C(=O)OCC(=O)Nc4ccc(cc4)S(=O)(=O)N |