4-[(carbamoylmethyl)sulfamoyl]-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase编号: 794675
• 分子式: C13H19N3O4S2
• 平均质量: 345.43766
• 单一同位素质量: 345.0816981
• SMILES: S(=O)(=O)(NCC(=O)N)c1ccc(C(=O)NCCCSC)cc1
• Canonical SMILES: CSCCCNC(=O)c1ccc(cc1)S(=O)(=O)NCC(=O)N
• InChI: InChI=1S/C13H19N3O4S2/c1-21-8-2-7-15-13(18)10-3-5-11(6-4-10)22(19,20)16-9-12(14)17/h3-6,16H,2,7-9H2,1H3,(H2,14,17)(H,15,18)
• InChIKey: KIFIYWOUHWWLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(carbamoylmethyl)sulfamoyl]-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC传统名: 4-(carbamoylmethylsulfamoyl)-N-[3-(methylsulfanyl)propyl]benzamide
• 别名: 4-{[(2-amino-2-oxoethyl)amino]sulfonyl}-N-[3-(methylthio)propyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.870811
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.44347048
• LogD (pH = 7.4): -0.4447528
• Log P: -0.44345397
• 摩尔折射率: 86.8318 cm^3
• 极化性: 33.84576 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 8