N3H
概要
| 表記: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
| 別名: | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
| 組成式: | C21 H23 N5 O6 S3 |
| 電荷: | 0 |
| 化学式量: | 537.632 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 | N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
| OpenEye OEToolkits | 1.5.0 | N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-pyridazin-4-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-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 | 10.04 | O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)c4sccc4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4 |
| SMILES | CACTVS | 3.341 | CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H23N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,24,27H,8-9H2,1-3H3,(H,22,25) |
| InChIKey | InChI | 1.03 | UNKTYNIAIAATDF-UHFFFAOYSA-N |
