2-fluoro-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide

• ChemBase编号: 577692
• 分子式: C13H15FN4O3S2
• 平均质量: 358.4116032
• 单一同位素质量: 358.05696058
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCSc2n(ccn2)C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCSc1nccn1C
• InChI: InChI=1S/C13H15FN4O3S2/c1-18-6-4-17-13(18)22-7-5-16-12(19)10-8-9(23(15,20)21)2-3-11(10)14/h2-4,6,8H,5,7H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: IYTWYOAEYOGMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.5516205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5783291
• LogD (pH = 7.4): 0.7504137
• Log P: 0.7560035
• 摩尔折射率: 86.7833 cm^3
• 极化性: 33.18999 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.41
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6