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

• ChemBase ID: 253967
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: S(=O)(=O)(c1c(CNC(=O)CCl)cccc1)N(C)C
• Canonical SMILES: ClCC(=O)NCc1ccccc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H15ClN2O3S/c1-14(2)18(16,17)10-6-4-3-5-9(10)8-13-11(15)7-12/h3-6H,7-8H2,1-2H3,(H,13,15)
• InChIKey: YKUUDRILQVDFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505363
• PubChem SID: 164309877
• PubChem CID: 39869414

CALCULATED PROPERTIES

• Acid pKa: 12.392498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50858754
• LogD (pH = 7.4): 0.50858366
• Log P: 0.50858754
• Molar Refractivity: 70.6797 cm^3
• Polarizability: 27.92841 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.758

Product Information

• Purity: 95%