5-bromo-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}thiophene-2-sulfonamide

• ChemBase ID: 82977
• Molecular Formular: C11H12BrNO3S3
• Molecular Mass: 382.31688
• Monoisotopic Mass: 380.91626825
• SMILES: S(=O)(=O)(c1ccc(s1)Br)NCCSCc1ccco1
• Canonical SMILES: Brc1ccc(s1)S(=O)(=O)NCCSCc1ccco1
• InChI: InChI=1S/C11H12BrNO3S3/c12-10-3-4-11(18-10)19(14,15)13-5-7-17-8-9-2-1-6-16-9/h1-4,6,13H,5,7-8H2
• InChIKey: JHODEIBVIVWJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}thiophene-2-sulfonamide
• IUPAC Traditional name: 5-bromo-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}thiophene-2-sulfonamide
• Synonyms: 5-bromo-N-{2-[(2-furylmethyl)thio]ethyl}thiophene-2-sulphonamide

Database IDs

• MDL Number: MFCD01570597
• PubChem SID: 162070096
• PubChem CID: 1980829

CALCULATED PROPERTIES

• Acid pKa: 8.12967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.000641
• LogD (pH = 7.4): 2.9364624
• Log P: 3.0015426
• Molar Refractivity: 80.4936 cm^3
• Polarizability: 32.38015 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true