WSJ
概要
| 表記: | N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide |
| 組成式: | C12 H15 N3 O3 S |
| 電荷: | 0 |
| 化学式量: | 281.331 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 | N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)methanesulfonamide |
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 | N1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H15N3O3S/c1-9-11(13-19(3,17)18)12(16)15(14(9)2)10-7-5-4-6-8-10/h4-8,13H,1-3H3 |
| InChIKey | InChI | 1.03 | BDOBGHXBYQIIGP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2 |
| SMILES | CACTVS | 3.385 | CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)N(N1C)c2ccccc2)NS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)N(N1C)c2ccccc2)NS(=O)(=O)C |
