2-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-sulfamoylbenzamide

• ChemBase编号: 392096
• 分子式: C16H17FN2O4S
• 平均质量: 352.3805832
• 单一同位素质量: 352.08930625
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](Cc2ccccc2)CO)c(cc1)F)N
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1ccccc1
• InChI: InChI=1S/C16H17FN2O4S/c17-15-7-6-13(24(18,22)23)9-14(15)16(21)19-12(10-20)8-11-4-2-1-3-5-11/h1-7,9,12,20H,8,10H2,(H,19,21)(H2,18,22,23)/t12-/m0/s1
• InChIKey: XXRHJBFDSXPRRJ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[(1S)-1-benzyl-2-hydroxyethyl]-2-fluorobenzamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.1763891
• Log P: 1.1790943
• 摩尔折射率: 87.7375 cm^3
• 极化性: 33.932655 Å^3
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.551301
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1790601

Provided by Chembridge

• Log P: 1.01
• LOG S: -2.63
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3