2-chloro-N-(3-sulfamoylphenyl)propanamide

• ChemBase ID: 251709
• Molecular Formular: C9H11ClN2O3S
• Molecular Mass: 262.71324
• Monoisotopic Mass: 262.0178909
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)ccc1)N
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C9H11ClN2O3S/c1-6(10)9(13)12-7-3-2-4-8(5-7)16(11,14)15/h2-6H,1H3,(H,12,13)(H2,11,14,15)
• InChIKey: DFZNPPVFQVIWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-sulfamoylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-sulfamoylphenyl)propanamide
• Synonyms: N-[3-(aminosulfonyl)phenyl]-2-chloropropanamide

Database IDs

• MDL Number: MFCD08444158
• PubChem SID: 164307619
• PubChem CID: 16226972

CALCULATED PROPERTIES

• Acid pKa: 10.082547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9230849
• LogD (pH = 7.4): 0.92229664
• Log P: 0.923095
• Molar Refractivity: 62.326 cm^3
• Polarizability: 24.275524 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%