N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide

• ChemBase ID: 795802
• Molecular Formular: C31H44N2O5S
• Molecular Mass: 556.75646
• Monoisotopic Mass: 556.29709352
• SMILES: CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(=O)(=O)C)cc12
• Canonical SMILES: CCCCc1oc2c(c1C(=O)c1ccc(cc1)OCCCN(CCCC)CCCC)cc(cc2)NS(=O)(=O)C
• InChI: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
• InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide
• IUPAC Traditional name: multaq
• Synonyms: Dronedarone

Database IDs

• CAS Number: 141626-36-0

CALCULATED PROPERTIES

• Acid pKa: 9.08165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7408729
• LogD (pH = 7.4): 3.9574606
• Log P: 5.277916
• Molar Refractivity: 158.1284 cm^3
• Polarizability: 63.254486 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%