N-(4-chloro-3-{[(2-methanesulfonylethyl)carbamoyl]amino}phenyl)-2-methoxyacetamide

• ChemBase ID: 767229
• Molecular Formular: C13H18ClN3O5S
• Molecular Mass: 363.81712
• Monoisotopic Mass: 363.06556937
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc(NC(=O)COC)ccc1Cl)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCS(=O)(=O)C)Cl
• InChI: InChI=1S/C13H18ClN3O5S/c1-22-8-12(18)16-9-3-4-10(14)11(7-9)17-13(19)15-5-6-23(2,20)21/h3-4,7H,5-6,8H2,1-2H3,(H,16,18)(H2,15,17,19)
• InChIKey: GXTFKLDRZYVWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9723015
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5515874
• LogD (pH = 7.4): -0.5515983
• Log P: -0.5515872
• Molar Refractivity: 88.683 cm^3
• Polarizability: 33.69741 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.37
• LOG S: -2.17
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 7