2-[1-benzyl-2-oxo-5-(thiomorpholine-4-sulfonyl)-2,3-dihydro-1H-indol-3-ylidene]propanedinitrile

• ChemBase编号: 161657
• 分子式: C22H18N4O3S2
• 平均质量: 450.53332
• 单一同位素质量: 450.08203246
• SMILES: c1(ccc2c(c1)C(=C(C#N)C#N)C(=O)N2Cc1ccccc1)S(=O)(=O)N1CCSCC1
• Canonical SMILES: N#CC(=C1c2cc(ccc2N(C1=O)Cc1ccccc1)S(=O)(=O)N1CCSCC1)C#N
• InChI: InChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
• InChIKey: LKNKAHRGVFTHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzyl-2-oxo-5-(thiomorpholine-4-sulfonyl)-2,3-dihydro-1H-indol-3-ylidene]propanedinitrile
• IUPAC传统名: 2-[1-benzyl-2-oxo-5-(thiomorpholine-4-sulfonyl)indol-3-ylidene]propanedinitrile
• 别名: 2-[1,2-Dihydro-2-oxo-1-(phenylmethyl)-5-(4-thiomorpholinylsulfonyl)-3H-indol-3-ylidene]propanedinitrile; 2-[(1-Benzyl-2-oxo-5-(thiomorpholinosulfonyl)indolin-3-ylidene]malononitrile

登记号

• CAS号: 1144853-53-1
• PubChem SID: 162255792
• PubChem CID: 42618284

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1277845
• LogD (pH = 7.4): 2.1277845
• Log P: 2.1277845
• 摩尔折射率: 120.3512 cm^3
• 极化性: 45.94125 Å^3
• 极化表面积: 105.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Red Solid
• 熔点: 198-199°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B285735

Isatin sulfonamide analog as Caspase-3 inhibitors.

参考文献

• Thompson, C., et al.: Science, 267, 1456 (1995)
• Chu, W., et al.: J. Med. Chem., 48, 7637 (1995)
• Jana, S., et al.: Curr. Med. Chem., 14, 2369 (1995)
• Schoenberger, J., et al.: Curr. Med. Chem., 15, 187 (1995)