2DD
概要
| 表記: | 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE |
| 別名: | N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE |
| 組成式: | C17 H15 Cl N4 O5 S |
| 電荷: | 0 |
| 化学式量: | 422.843 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 5-(5-chloro-2,4-dihydroxyphenyl)-N-(4-sulfamoylbenzyl)-1H-pyrazole-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | 3-(5-chloro-2,4-dihydroxy-phenyl)-N-[(4-sulfamoylphenyl)methyl]-2H-pyrazole-4-carboxamide |
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 | 10.04 | O=S(=O)(N)c1ccc(cc1)CNC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1 |
| SMILES | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl)S(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27) |
| InChIKey | InChI | 1.03 | OOHYJGNSESWEFT-UHFFFAOYSA-N |
