N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 748426
• 分子式: C16H18N2O3S2
• 平均质量: 350.45572
• 单一同位素质量: 350.07588445
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2c(ccs2)C)C2CC2)cc1)N
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N2O3S2/c1-11-8-9-22-15(11)10-18(13-4-5-13)16(19)12-2-6-14(7-3-12)23(17,20)21/h2-3,6-9,13H,4-5,10H2,1H3,(H2,17,20,21)
• InChIKey: LFYCWIUINSMIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-cyclopropyl-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.941096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4935954
• LogD (pH = 7.4): 2.4925044
• Log P: 2.4936094
• 摩尔折射率: 90.8426 cm^3
• 极化性: 35.12372 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.85
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5