2-chloro-N-(4-methoxy-3-sulfamoylphenyl)acetamide

• ChemBase ID: 239072
• Molecular Formular: C9H11ClN2O4S
• Molecular Mass: 278.71264
• Monoisotopic Mass: 278.01280552
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1OC)N
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N)OC
• InChI: InChI=1S/C9H11ClN2O4S/c1-16-7-3-2-6(12-9(13)5-10)4-8(7)17(11,14)15/h2-4H,5H2,1H3,(H,12,13)(H2,11,14,15)
• InChIKey: UTSIXBGWRVEQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methoxy-3-sulfamoylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methoxy-3-sulfamoylphenyl)acetamide
• Synonyms: N-[3-(aminosulfonyl)-4-methoxyphenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD06362443
• PubChem SID: 164294982
• PubChem CID: 4868342

CALCULATED PROPERTIES

• Acid pKa: 9.53674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19662414
• LogD (pH = 7.4): 0.19386244
• Log P: 0.19665949
• Molar Refractivity: 64.2953 cm^3
• Polarizability: 25.018263 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 162°C
• Hydrophobicity(logP): -0.15

Product Information

• Purity: 95%