N-(3-{[(2-methanesulfonylethyl)carbamoyl]amino}-4-methoxyphenyl)acetamide

• ChemBase ID: 606424
• Molecular Formular: C13H19N3O5S
• Molecular Mass: 329.37206
• Monoisotopic Mass: 329.10454172
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc(NC(=O)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCS(=O)(=O)C)NC(=O)C
• InChI: InChI=1S/C13H19N3O5S/c1-9(17)15-10-4-5-12(21-2)11(8-10)16-13(18)14-6-7-22(3,19)20/h4-5,8H,6-7H2,1-3H3,(H,15,17)(H2,14,16,18)
• InChIKey: ALTAJEFSDDXFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-methanesulfonylethyl)carbamoyl]amino}-4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-(3-{[(2-methanesulfonylethyl)carbamoyl]amino}-4-methoxyphenyl)acetamide
• Synonyms: N-{4-methoxy-3-[({[2-(methylsulfonyl)ethyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834133
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1391819
• LogD (pH = 7.4): -1.1391969
• Log P: -1.1391816
• Molar Refractivity: 83.888 cm^3
• Polarizability: 31.727001 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.35
• LOG S: -2.61
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 6