X14
概要
| 表記: | (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide |
| 組成式: | C20 H28 N4 O3 S |
| 電荷: | 0 |
| 化学式量: | 404.526 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 | (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (5R)-5-(2-methylbutan-2-yl)-N-[(4-sulfamoylphenyl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-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 | 12.01 | O=S(=O)(N)c1ccc(cc1)CNC(=O)c2c3c(nn2)CCC(C3)C(C)(C)CC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(C)(C)[C@@H]1CCc2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2C1 |
| SMILES | CACTVS | 3.370 | CCC(C)(C)[CH]1CCc2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCC(C)(C)[C@@H]1CCc2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C1 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C)(C)C1CCc2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C1 |
| InChI | InChI | 1.03 | InChI=1S/C20H28N4O3S/c1-4-20(2,3)14-7-10-17-16(11-14)18(24-23-17)19(25)22-12-13-5-8-15(9-6-13)28(21,26)27/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | CPRLKIUEXBBIHS-CQSZACIVSA-N |
