N-[2-(ethylsulfanyl)ethyl]-3-[(1-hydroxypropan-2-yl)sulfamoyl]benzamide

• ChemBase编号: 863601
• 分子式: C14H22N2O4S2
• 平均质量: 346.46548
• 单一同位素质量: 346.10209919
• SMILES: S(=O)(=O)(NC(CO)C)c1cc(C(=O)NCCSCC)ccc1
• Canonical SMILES: CCSCCNC(=O)c1cccc(c1)S(=O)(=O)NC(CO)C
• InChI: InChI=1S/C14H22N2O4S2/c1-3-21-8-7-15-14(18)12-5-4-6-13(9-12)22(19,20)16-11(2)10-17/h4-6,9,11,16-17H,3,7-8,10H2,1-2H3,(H,15,18)
• InChIKey: TYCFMUOKCFFONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-3-[(1-hydroxypropan-2-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-3-[(1-hydroxypropan-2-yl)sulfamoyl]benzamide
• 别名: N-[2-(ethylthio)ethyl]-3-{[(2-hydroxy-1-methylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.86758
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6491245
• LogD (pH = 7.4): 0.6478326
• Log P: 0.64914113
• 摩尔折射率: 89.7225 cm^3
• 极化性: 35.059868 Å^3
• 极化表面积: 95.5 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: 1.13
• LOG S: -2.69
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8