N-(2-methanesulfonamidoethyl)-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 335467
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(NCCNC(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O5S/c1-3-13(17)11-4-6-12(7-5-11)21-10-14(18)15-8-9-16-22(2,19)20/h4-7,16H,3,8-10H2,1-2H3,(H,15,18)
• InChIKey: COZLMAMLRAZYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonamidoethyl)-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-(2-methanesulfonamidoethyl)-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-{2-[(methylsulfonyl)amino]ethyl}-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.349 cm^3
• Polarizability: 32.396076 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.526261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.51462406
• LogD (pH = 7.4): -0.5146525
• Log P: -0.5146237

供应商提供(Chembridge)

• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.35