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

• ChemBase ID: 113074
• Molecular Formular: C8H6BrN3O2S2
• Molecular Mass: 320.18614
• Monoisotopic Mass: 318.90848045
• SMILES: S(=O)(=O)(Nc1scnn1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1scnn1
• InChI: InChI=1S/C8H6BrN3O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,(H,11,12)
• InChIKey: NASXRLLEFZKBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 349614-28-4
• PubChem SID: 162097832
• PubChem CID: 5049984

CALCULATED PROPERTIES

• Acid pKa: 6.527417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6546135
• LogD (pH = 7.4): 1.0289997
• Log P: 1.6889598
• Molar Refractivity: 65.3175 cm^3
• Polarizability: 25.22443 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%