N-(5-bromo-1,3-thiazol-2-yl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 247168
• Molecular Formular: C10H9BrN2O3S2
• Molecular Mass: 349.22406
• Monoisotopic Mass: 347.92379616
• SMILES: S(=O)(=O)(Nc1sc(cn1)Br)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ncc(s1)Br
• InChI: InChI=1S/C10H9BrN2O3S2/c1-16-7-2-4-8(5-3-7)18(14,15)13-10-12-6-9(11)17-10/h2-6H,1H3,(H,12,13)
• InChIKey: RGFRUNCRFICABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-1,3-thiazol-2-yl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(5-bromo-1,3-thiazol-2-yl)-4-methoxybenzenesulfonamide
• Synonyms: N-(5-bromo-1,3-thiazol-2-yl)-4-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12720599
• PubChem SID: 164303078
• PubChem CID: 60784037

CALCULATED PROPERTIES

• Acid pKa: 6.7881727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5617638
• LogD (pH = 7.4): 2.0405219
• Log P: 2.5810313
• Molar Refractivity: 70.8178 cm^3
• Polarizability: 28.593052 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.596

Product Information

• Purity: 95%