methyl 3-[(pyridin-3-ylmethyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase编号: 34194
• 分子式: C12H12N2O4S2
• 平均质量: 312.36468
• 单一同位素质量: 312.02384887
• SMILES: s1c(c(cc1)S(=O)(=O)NCc1cccnc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C12H12N2O4S2/c1-18-12(15)11-10(4-6-19-11)20(16,17)14-8-9-3-2-5-13-7-9/h2-7,14H,8H2,1H3
• InChIKey: TUSAEHMOGACGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(pyridin-3-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[(pyridin-3-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• 别名: Methyl 3-{[(pyridin-3-ylmethyl)amino]-sulfonyl}thiophene-2-carboxylate

登记号

• MDL号: MFCD02556811
• PubChem SID: 160997501
• PubChem CID: 4680082

理论计算性质

• Acid pKa: 8.708178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1542444
• LogD (pH = 7.4): 1.2066872
• Log P: 1.2261117
• 摩尔折射率: 74.4835 cm^3
• 极化性: 29.38113 Å^3
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false