5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide

C18H22BrNO4S — CID 55488103

IUPAC5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCCCCN(C(=O)c1oc2ccc(Br)cc2c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22BrNO4S/c1-3-4-8-20(14-7-9-25(22,23)11-14)18(21)17-12(2)15-10-13(19)5-6-16(15)24-17/h5-6,10,14H,3-4,7-9,11H2,1-2H3
InChIKeyXPFFPKMBDYGDOF-UHFFFAOYSA-N
MW428.35 g/mol
LogP3.93
Rot. Bonds5

About 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 55488103) has the molecular formula C18H22BrNO4S and a molecular weight of 428.35 g/mol. Its IUPAC name is 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID55488103
Molecular FormulaC18H22BrNO4S
Molecular Weight428.35 g/mol
Exact Mass427.05
IUPAC Name5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCCCCN(C(=O)c1oc2ccc(Br)cc2c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22BrNO4S/c1-3-4-8-20(14-7-9-25(22,23)11-14)18(21)17-12(2)15-10-13(19)5-6-16(15)24-17/h5-6,10,14H,3-4,7-9,11H2,1-2H3
InChIKeyXPFFPKMBDYGDOF-UHFFFAOYSA-N
XLogP3.93
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 41027812
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 40643298
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 30826414
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 26819632
N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 35525317
5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 44841757
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498821
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2964640

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (CID 55488103) is 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is CCCCN(C(=O)c1oc2ccc(Br)cc2c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is XPFFPKMBDYGDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4S/c1-3-4-8-20(14-7-9-25(22,23)11-14)18(21)17-12(2)15-10-13(19)5-6-16(15)24-17/h5-6,10,14H,3-4,7-9,11H2,1-2H3.
What are the key properties of 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 428.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55488103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).