(E)-2-(1-benzyl-1H-indol-5-yl)-N-methylethene-1-sulfonamide

• ChemBase编号: 173951
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1cc(cc2c1n(cc2)Cc1ccccc1)/C=C/S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)/C=C/c1ccc2c(c1)ccn2Cc1ccccc1
• InChI: InChI=1S/C18H18N2O2S/c1-19-23(21,22)12-10-15-7-8-18-17(13-15)9-11-20(18)14-16-5-3-2-4-6-16/h2-13,19H,14H2,1H3/b12-10+
• InChIKey: CGQXKKYAWNNJJX-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: (E)-2-(1-benzyl-1H-indol-5-yl)-N-methylethene-1-sulfonamide
• IUPAC传统名: (E)-2-(1-benzylindol-5-yl)-N-methylethenesulfonamide
• 别名: 2-(1-Benzyl-1H-indol-5-yl)ethenesulfonic Acid Methylamide; (1E)-N-Methyl-2-[1-(phenylmethyl)-1H-indol-5-yl]ethenesulfonamide

登记号

• CAS号: 894351-84-9
• PubChem SID: 164229861
• PubChem CID: 29983966

理论计算性质

• Acid pKa: 11.538795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0708241
• LogD (pH = 7.4): 3.0707967
• Log P: 3.0708246
• 摩尔折射率: 93.4849 cm^3
• 极化性: 37.571636 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 112°C

详细说明

Toronto Research Chemicals - M320600

Intermediate for the preparation of Naratriptan and other indole sulfonamide derivatives.