5-bromo-N-methylthiophene-2-sulfonamide

• ChemBase ID: 263689
• Molecular Formular: C5H6BrNO2S2
• Molecular Mass: 256.14064
• Monoisotopic Mass: 254.90233244
• SMILES: S(=O)(=O)(c1sc(cc1)Br)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C5H6BrNO2S2/c1-7-11(8,9)5-3-2-4(6)10-5/h2-3,7H,1H3
• InChIKey: JLLYLQLDYORLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-methylthiophene-2-sulfonamide
• IUPAC Traditional name: 5-bromo-N-methylthiophene-2-sulfonamide
• Synonyms: 5-bromo-N-methylthiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD03856196
• PubChem SID: 164319599
• PubChem CID: 1520364

CALCULATED PROPERTIES

• Acid pKa: 8.142469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6832638
• LogD (pH = 7.4): 1.620782
• Log P: 1.6841391
• Molar Refractivity: 46.161 cm^3
• Polarizability: 19.307602 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%