3-amino-4-sulfamoylbenzamide

• ChemBase ID: 237221
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: S(=O)(=O)(c1c(cc(C(=O)N)cc1)N)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)N)S(=O)(=O)N
• InChI: InChI=1S/C7H9N3O3S/c8-5-3-4(7(9)11)1-2-6(5)14(10,12)13/h1-3H,8H2,(H2,9,11)(H2,10,12,13)
• InChIKey: LCFHVWWRFHGXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-sulfamoylbenzamide
• IUPAC Traditional name: 3-amino-4-sulfamoylbenzamide
• Synonyms: 3-amino-4-sulfamoylbenzamide

Database IDs

• MDL Number: MFCD22378587
• PubChem SID: 164293131
• PubChem CID: 71755890

CALCULATED PROPERTIES

• Acid pKa: 10.2800665
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3990185
• LogD (pH = 7.4): -1.3995155
• Log P: -1.3990091
• Molar Refractivity: 51.9947 cm^3
• Polarizability: 19.708302 Å^3
• Polar Surface Area: 129.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -1.06

Product Information

• Purity: 95%