N,4-dimethylbenzene-1-sulfonamide; N-ethyl-2-methylbenzene-1-sulfonamide

• ChemBase编号: 168774
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: c1ccc(c(c1)S(=O)(=O)NCC)C.c1c(ccc(c1)C)S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C.CCNS(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C9H13NO2S.C8H11NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2;1-7-3-5-8(6-4-7)12(10,11)9-2/h4-7,10H,3H2,1-2H3;3-6,9H,1-2H3
• InChIKey: NXFWXESINVLHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethylbenzene-1-sulfonamide; N-ethyl-2-methylbenzene-1-sulfonamide
• IUPAC传统名: N,4-dimethylbenzenesulfonamide; N-ethyl-2-methylbenzenesulfonamide
• 别名: N-Ethyl-2-methylbenzenesulfonamide mixture with N-Ethyl-4-methylbenzenesulfonamide; Sibercizer C6; N-Ethyltoluenesulfonamide(o and p mixture)

登记号

• CAS号: 76902-32-4
• PubChem SID: 162262906
• PubChem CID: 71316673

理论计算性质

• Acid pKa: 10.390546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.673177
• LogD (pH = 7.4): 1.672789
• Log P: 1.673182
• 摩尔折射率: 52.9024 cm^3
• 极化性: 21.053263 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E927050

The compounds exhibit the ability to inhibit tumor growth, shrink (i.e., necrotize) tumors, and prevent tumor formation in humans.

参考文献

• Romero, A., et al.: Bioorg. Med. Chem. Lett., 2, 1703 (1992)
• Nagasawa, H., et al.: J. Med. Chem., 38, 1865 (1992)