2-chloro-N-{[4-(diethylsulfamoyl)phenyl]methyl}acetamide

• ChemBase ID: 251671
• Molecular Formular: C13H19ClN2O3S
• Molecular Mass: 318.81956
• Monoisotopic Mass: 318.08049116
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCl)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)CNC(=O)CCl)CC
• InChI: InChI=1S/C13H19ClN2O3S/c1-3-16(4-2)20(18,19)12-7-5-11(6-8-12)10-15-13(17)9-14/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)
• InChIKey: ONRBIRIPRHONMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(diethylsulfamoyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(diethylsulfamoyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{4-[(diethylamino)sulfonyl]benzyl}acetamide

Database IDs

• MDL Number: MFCD08518216
• PubChem SID: 164307581
• PubChem CID: 16226948

CALCULATED PROPERTIES

• Acid pKa: 12.590485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2222035
• LogD (pH = 7.4): 1.222201
• Log P: 1.2222035
• Molar Refractivity: 80.1769 cm^3
• Polarizability: 31.58314 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%