N-(3-aminophenyl)aminosulfonamide

• ChemBase ID: 254695
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1)N
• Canonical SMILES: Nc1cccc(c1)NS(=O)(=O)N
• InChI: InChI=1S/C6H9N3O2S/c7-5-2-1-3-6(4-5)9-12(8,10)11/h1-4,9H,7H2,(H2,8,10,11)
• InChIKey: FXCZOYHASUCPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)aminosulfonamide
• IUPAC Traditional name: N-(3-aminophenyl)aminosulfonamide
• Synonyms: N-(3-aminophenyl)sulfamide

Database IDs

• MDL Number: MFCD09935569
• PubChem SID: 164310605
• PubChem CID: 19756871

CALCULATED PROPERTIES

• Acid pKa: 10.757996
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.958437
• LogD (pH = 7.4): -0.9390197
• Log P: -0.93859535
• Molar Refractivity: 46.2163 cm^3
• Polarizability: 18.342329 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 81°C
• Hydrophobicity(logP): -0.812

Product Information

• Purity: 95%