N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}benzenesulfonamide

• ChemBase ID: 82975
• Molecular Formular: C13H15NO3S2
• Molecular Mass: 297.3931
• Monoisotopic Mass: 297.04933535
• SMILES: S(=O)(=O)(c1ccccc1)NCCSCc1ccco1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCCSCc1ccco1
• InChI: InChI=1S/C13H15NO3S2/c15-19(16,13-6-2-1-3-7-13)14-8-10-18-11-12-5-4-9-17-12/h1-7,9,14H,8,10-11H2
• InChIKey: KPXDSBFBWKRPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}benzenesulfonamide
• IUPAC Traditional name: N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}benzenesulfonamide
• Synonyms: N-{2-[(2-furylmethyl)thio]ethyl}benzenesulphonamide

Database IDs

• MDL Number: MFCD01566572
• PubChem SID: 162070094
• PubChem CID: 2779395

CALCULATED PROPERTIES

• Acid pKa: 10.182714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1203482
• LogD (pH = 7.4): 2.1197221
• Log P: 2.120356
• Molar Refractivity: 77.4452 cm^3
• Polarizability: 30.66123 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true