N-(2-methyl-5-sulfamoylphenyl)thiomorpholine-4-carboxamide

• ChemBase编号: 383932
• 分子式: C12H17N3O3S2
• 平均质量: 315.41168
• 单一同位素质量: 315.07113342
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCSCC2)c(cc1)C)N
• Canonical SMILES: O=C(N1CCSCC1)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C12H17N3O3S2/c1-9-2-3-10(20(13,17)18)8-11(9)14-12(16)15-4-6-19-7-5-15/h2-3,8H,4-7H2,1H3,(H,14,16)(H2,13,17,18)
• InChIKey: QZDXERQTZPOXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-5-sulfamoylphenyl)thiomorpholine-4-carboxamide
• IUPAC传统名: N-(2-methyl-5-sulfamoylphenyl)thiomorpholine-4-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-methylphenyl]thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.315297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8053678
• LogD (pH = 7.4): 0.8049063
• Log P: 0.8053737
• 摩尔折射率: 81.9503 cm^3
• 极化性: 31.303007 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.44
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2