3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid

C23H25NO7S — CID 71495101

IUPAC3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C23H25NO7S/c1-3-4-5-20-22(18-14-16(24-32(2,28)29)8-11-19(18)31-20)23(27)15-6-9-17(10-7-15)30-13-12-21(25)26/h6-11,14,24H,3-5,12-13H2,1-2H3,(H,25,26)
InChIKeyVPABLERXURTAFT-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.23
Rot. Bonds11

About 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid

3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid (PubChem CID 71495101) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid
PubChem CID71495101
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C23H25NO7S/c1-3-4-5-20-22(18-14-16(24-32(2,28)29)8-11-19(18)31-20)23(27)15-6-9-17(10-7-15)30-13-12-21(25)26/h6-11,14,24H,3-5,12-13H2,1-2H3,(H,25,26)
InChIKeyVPABLERXURTAFT-UHFFFAOYSA-N
XLogP4.23
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Dronedarone
CID 208898
Dronedarone Hydrochloride
CID 219025
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
CID 789221
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 1094884
(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
CID 11473234
Debutyldronedarone
CID 10255437
Ethyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 2486239
Methyl 2-(methoxymethyl)-5-{[(4-methylphenyl)sulfonyl]amino}-1-benzofuran-3-carboxylate
CID 2910878
Ethyl 5-{[(4-methoxyphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 9541625
3-{[(5-Isopropyl-3-methyl-1-benzofuran-2-yl)sulfonyl]amino}benzoic acid
CID 56943086
N-[2-butyl-3-{4-[(3-amino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide
CID 10095002
Phenol-dronedarone
CID 70653166

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid (CID 71495101) is 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid is CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid?
The InChIKey is VPABLERXURTAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-3-4-5-20-22(18-14-16(24-32(2,28)29)8-11-19(18)31-20)23(27)15-6-9-17(10-7-15)30-13-12-21(25)26/h6-11,14,24H,3-5,12-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid?
3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid has a molecular weight of 459.52 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propanoic acid is sourced from PubChem (CID 71495101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).