N-(2-methanesulfonylethyl)-3-propanamidobenzamide

• ChemBase ID: 524003
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O4S/c1-3-12(16)15-11-6-4-5-10(9-11)13(17)14-7-8-20(2,18)19/h4-6,9H,3,7-8H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: ZAOWMERCJBZZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-3-propanamidobenzamide
• IUPAC Traditional name: N-(2-methanesulfonylethyl)-3-propanamidobenzamide
• Synonyms: N-[2-(methylsulfonyl)ethyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7817545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33449924
• LogD (pH = 7.4): -0.33449924
• Log P: -0.3344991
• Molar Refractivity: 77.5904 cm^3
• Polarizability: 29.64822 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -2.51
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6