2-bromo-N-(furan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 75650
• Molecular Formular: C11H10BrNO3S
• Molecular Mass: 316.171
• Monoisotopic Mass: 314.95647619
• SMILES: o1c(ccc1)CNS(=O)(=O)c1ccccc1Br
• Canonical SMILES: Brc1ccccc1S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C11H10BrNO3S/c12-10-5-1-2-6-11(10)17(14,15)13-8-9-4-3-7-16-9/h1-7,13H,8H2
• InChIKey: QTHMFPXNYGPWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(furan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(furan-2-ylmethyl)benzenesulfonamide
• Synonyms: 2-Bromo-N-(fur-2-ylmethyl)benzenesulphonamide

Database IDs

• CAS Number: 849056-66-2
• MDL Number: MFCD07710748
• PubChem SID: 162040568
• PubChem CID: 3804100

CALCULATED PROPERTIES

• Acid pKa: 8.579159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3561046
• LogD (pH = 7.4): 2.3318536
• Log P: 2.356425
• Molar Refractivity: 67.7389 cm^3
• Polarizability: 26.829525 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant