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

• ChemBase ID: 113055
• Molecular Formular: C9H7BrN2O2S2
• Molecular Mass: 319.19808
• Monoisotopic Mass: 317.91323147
• SMILES: S(=O)(=O)(Nc1nccs1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C9H7BrN2O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,(H,11,12)
• InChIKey: JNVLDSBNISCATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-(1,3-thiazol-2-yl)benzenesulfonamide
• Synonyms: 4-bromo-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

Database IDs

• CAS Number: 331972-47-5
• PubChem SID: 162098293
• PubChem CID: 669304

CALCULATED PROPERTIES

• Acid pKa: 6.740929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5512874
• LogD (pH = 7.4): 2.00943
• Log P: 2.5727065
• Molar Refractivity: 65.1947 cm^3
• Polarizability: 25.986567 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%