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141626-36-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:795802 http://www.chembase.cn/molecule-795802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide
IUPAC Traditional name
multaq
Synonyms
Dronedarone
CAS Number
141626-36-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O639 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O639 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.08165  H Acceptors
H Donor LogD (pH = 5.5) 2.7408729 
LogD (pH = 7.4) 3.9574606  Log P 5.277916 
Molar Refractivity 158.1284 cm3 Polarizability 63.254486 Å3
Polar Surface Area 88.85 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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