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

• ChemBase ID: 123932
• Molecular Formular: C9H9N3O2S2
• Molecular Mass: 255.31666
• Monoisotopic Mass: 255.01361854
• SMILES: S(=O)(=O)(Nc1nccs1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C9H9N3O2S2/c10-7-3-1-2-4-8(7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
• InChIKey: MJGGWXSWTHWCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218285
• PubChem CID: 16784816

CALCULATED PROPERTIES

• Acid pKa: 6.737299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95341724
• LogD (pH = 7.4): 0.41001672
• Log P: 0.9750279
• Molar Refractivity: 62.2723 cm^3
• Polarizability: 24.196415 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true