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

• ChemBase ID: 229057
• Molecular Formular: C13H11ClN2O3S
• Molecular Mass: 310.75604
• Monoisotopic Mass: 310.0178909
• SMILES: S(=O)(=O)(c1cc(NC(=O)c2c(Cl)cccc2)ccc1)N
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C13H11ClN2O3S/c14-12-7-2-1-6-11(12)13(17)16-9-4-3-5-10(8-9)20(15,18)19/h1-8H,(H,16,17)(H2,15,18,19)
• InChIKey: PNALNXXHLWPHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-sulfamoylphenyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(3-sulfamoylphenyl)benzamide
• Synonyms: 2-Chloro-N-(3-sulfamoyl-phenyl)-benzamide

Database IDs

• MDL Number: MFCD02693184
• PubChem SID: 164284967
• PubChem CID: 3822590

CALCULATED PROPERTIES

• Acid pKa: 9.500991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2751656
• LogD (pH = 7.4): 2.2720032
• Log P: 2.275206
• Molar Refractivity: 78.5542 cm^3
• Polarizability: 30.151747 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 96°C
• Hydrophobicity(logP): 1.089

Product Information

• Purity: 95%