4-sulfamoylbenzamide

• ChemBase ID: 250846
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: S(=O)(=O)(c1ccc(C(=O)N)cc1)N
• Canonical SMILES: NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H8N2O3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H,(H2,8,10)(H2,9,11,12)
• InChIKey: MWFFIRCXGDGFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoylbenzamide
• IUPAC Traditional name: benzamide, 4-(aminosulfonyl)-
• Synonyms: 4-(aminosulfonyl)benzamide

Database IDs

• CAS Number: 6306-24-7
• MDL Number: MFCD07691323
• PubChem SID: 164306756
• PubChem CID: 80563

CALCULATED PROPERTIES

• Acid pKa: 9.9581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57009655
• LogD (pH = 7.4): -0.5711453
• Log P: -0.57008314
• Molar Refractivity: 47.2943 cm^3
• Polarizability: 18.53653 Å^3
• Polar Surface Area: 103.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -0.69

Product Information

• Purity: 95%