4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 74558
• 分子式: C17H17BrN2O2S
• 平均质量: 393.29808
• 单一同位素质量: 392.01941079
• SMILES: S(=O)(=O)(c1ccc(cc1)CBr)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: BrCc1ccc(cc1)S(=O)(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17BrN2O2S/c18-11-13-5-7-15(8-6-13)23(21,22)20-10-9-14-12-19-17-4-2-1-3-16(14)17/h1-8,12,19-20H,9-11H2
• InChIKey: FHDWKBODRXIYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
• 别名: {[4-(Bromomethyl)phenyl]sulphonyl}(2-indol-3-ylethyl)amine

登记号

• MDL号: MFCD00170628
• PubChem SID: 162039477
• PubChem CID: 2737664

理论计算性质

• Acid pKa: 10.166123
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.687578
• LogD (pH = 7.4): 3.6869276
• Log P: 3.6875863
• 摩尔折射率: 96.4171 cm^3
• 极化性: 38.508232 Å^3
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true