N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-3-[(2-methanesulfonylethyl)sulfamoyl]benzamide

• ChemBase编号: 752982
• 分子式: C17H24N2O5S2
• 平均质量: 400.51286
• 单一同位素质量: 400.11266388
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H]2[C@H]3C[C@@H](C2)CC3)ccc1)NCCS(=O)(=O)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCS(=O)(=O)C)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C17H24N2O5S2/c1-25(21,22)8-7-18-26(23,24)15-4-2-3-14(11-15)17(20)19-16-10-12-5-6-13(16)9-12/h2-4,11-13,16,18H,5-10H2,1H3,(H,19,20)/t12-,13+,16+/m0/s1
• InChIKey: HOSIUDSCRUZYDM-WOSRLPQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-3-[(2-methanesulfonylethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-3-[(2-methanesulfonylethyl)sulfamoyl]benzamide
• 别名: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-3-({[2-(methylsulfonyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.880005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09991316
• LogD (pH = 7.4): 0.0986577
• Log P: 0.09992943
• 摩尔折射率: 98.7863 cm^3
• 极化性: 39.662533 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -3.02
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 6