3-amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

• ChemBase ID: 124355
• Molecular Formular: C9H9N3O2S2
• Molecular Mass: 255.31666
• Monoisotopic Mass: 255.01361854
• SMILES: S(=O)(=O)(Nc1nccs1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C9H9N3O2S2/c10-7-2-1-3-8(6-7)16(13,14)12-9-11-4-5-15-9/h1-6H,10H2,(H,11,12)
• InChIKey: SJBMOWNPZUTOKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide
• Synonyms: 3-amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide; 3-amino-N-(thiazol-2-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09703284
• PubChem SID: 162218708
• PubChem CID: 16788375

CALCULATED PROPERTIES

• Acid pKa: 6.73633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95321375
• LogD (pH = 7.4): 0.4095527
• Log P: 0.9750279
• Molar Refractivity: 62.2723 cm^3
• Polarizability: 24.194788 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%