N-[4-(2-chloroacetyl)phenyl]-N-ethylmethanesulfonamide

• ChemBase ID: 245034
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)CCl)cc1)CC)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)N(S(=O)(=O)C)CC
• InChI: InChI=1S/C11H14ClNO3S/c1-3-13(17(2,15)16)10-6-4-9(5-7-10)11(14)8-12/h4-7H,3,8H2,1-2H3
• InChIKey: FMQAESJOHQXANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]-N-ethylmethanesulfonamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]-N-ethylmethanesulfonamide
• Synonyms: N-[4-(chloroacetyl)phenyl]-N-ethylmethanesulfonamide

Database IDs

• MDL Number: MFCD06386711
• PubChem SID: 164300944
• PubChem CID: 2517723

CALCULATED PROPERTIES

• Acid pKa: 15.579806
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0218604
• LogD (pH = 7.4): 1.0218604
• Log P: 1.0218604
• Molar Refractivity: 67.5425 cm^3
• Polarizability: 26.780647 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%