N-(2-butyl-1-benzofuran-5-yl)methanesulfonamide

• ChemBase ID: 163452
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: c1c(cc2c(c1)oc(c2)CCCC)NS(=O)(=O)C
• Canonical SMILES: CCCCc1cc2c(o1)ccc(c2)NS(=O)(=O)C
• InChI: InChI=1S/C13H17NO3S/c1-3-4-5-12-9-10-8-11(14-18(2,15)16)6-7-13(10)17-12/h6-9,14H,3-5H2,1-2H3
• InChIKey: HACDESLXZXBASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-butyl-1-benzofuran-5-yl)methanesulfonamide
• IUPAC Traditional name: N-(2-butyl-1-benzofuran-5-yl)methanesulfonamide
• Synonyms: N-(2-Butyl-5-benzofuranyl)methanesulfonamide; 2-Butyl-5-[methanesulfonamido]benzofuran

Database IDs

• CAS Number: 437652-07-8
• PubChem SID: 162257587
• PubChem CID: 9878493

CALCULATED PROPERTIES

• Acid pKa: 9.285741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1166663
• LogD (pH = 7.4): 2.11176
• Log P: 2.1167295
• Molar Refractivity: 70.458 cm^3
• Polarizability: 29.13027 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B693000

Dronedarone intermediate.