2-chloro-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase ID: 250061
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCl)cc1)N
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H11ClN2O3S/c10-5-9(13)12-6-7-1-3-8(4-2-7)16(11,14)15/h1-4H,5-6H2,(H,12,13)(H2,11,14,15)
• InChIKey: LTZYLTKHHXTVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-sulfamoylphenyl)methyl]acetamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-chloroacetamide

Database IDs

• CAS Number: 101167-02-6
• MDL Number: MFCD03393879
• PubChem SID: 164305971
• PubChem CID: 3417075

CALCULATED PROPERTIES

• Acid pKa: 10.212234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06122797
• LogD (pH = 7.4): 0.060643055
• Log P: 0.061235435
• Molar Refractivity: 60.8863 cm^3
• Polarizability: 24.282341 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.274

Product Information

• Purity: 95%