4-amino-N-(3-sulfamoylphenyl)benzamide

• ChemBase ID: 229059
• Molecular Formular: C13H13N3O3S
• Molecular Mass: 291.32562
• Monoisotopic Mass: 291.06776229
• SMILES: S(=O)(=O)(c1cc(NC(=O)c2ccc(N)cc2)ccc1)N
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C13H13N3O3S/c14-10-6-4-9(5-7-10)13(17)16-11-2-1-3-12(8-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)
• InChIKey: FHDNJVKGPIIFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-sulfamoylphenyl)benzamide
• IUPAC Traditional name: 4-amino-N-(3-sulfamoylphenyl)benzamide
• Synonyms: 4-Amino-N-(3-sulfamoyl-phenyl)-benzamide

Database IDs

• MDL Number: MFCD03147575
• PubChem SID: 164284969
• PubChem CID: 3674641

CALCULATED PROPERTIES

• Acid pKa: 9.963993
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.84160686
• LogD (pH = 7.4): 0.84116113
• Log P: 0.84223545
• Molar Refractivity: 78.4498 cm^3
• Polarizability: 29.37761 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%