N-[2-(5-methylthiophen-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase编号: 731184
• 分子式: C14H16N2O3S2
• 平均质量: 324.41844
• 单一同位素质量: 324.06023438
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2sc(cc2)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1ccc(s1)C
• InChI: InChI=1S/C14H16N2O3S2/c1-10-2-5-12(20-10)8-9-16-14(17)11-3-6-13(7-4-11)21(15,18)19/h2-7H,8-9H2,1H3,(H,16,17)(H2,15,18,19)
• InChIKey: LURAVRWYKDWJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[2-(5-methylthiophen-2-yl)ethyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[2-(5-methyl-2-thienyl)ethyl]benzamide

理论计算性质

JChem

• 摩尔折射率: 83.6152 cm^3
• 极化性: 32.18039 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.950976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2254558
• LogD (pH = 7.4): 2.224389
• Log P: 2.2254694

Provided by Chembridge

• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.34