2-fluoro-5-sulfamoyl-N-[1-(thiophen-3-yl)propan-2-yl]benzamide

• ChemBase编号: 397356
• 分子式: C14H15FN2O3S2
• 平均质量: 342.4089032
• 单一同位素质量: 342.05081257
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(Cc2cscc2)C)c(cc1)F)N
• Canonical SMILES: CC(NC(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cscc1
• InChI: InChI=1S/C14H15FN2O3S2/c1-9(6-10-4-5-21-8-10)17-14(18)12-7-11(22(16,19)20)2-3-13(12)15/h2-5,7-9H,6H2,1H3,(H,17,18)(H2,16,19,20)
• InChIKey: XRQOFGCQDKRTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-sulfamoyl-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 2-fluoro-5-sulfamoyl-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[1-methyl-2-(3-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.006412
• LogD (pH = 7.4): 2.0037422
• Log P: 2.0064461
• 摩尔折射率: 83.2996 cm^3
• 极化性: 32.010406 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 5