[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate

C18H22BrNO7S — CID 55730566

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCc2ccc(S(=O)(=O)N(C)C)o2)cc1OC
InChIInChI=1S/C18H22BrNO7S/c1-5-8-25-17-14(19)9-12(10-15(17)24-4)18(21)26-11-13-6-7-16(27-13)28(22,23)20(2)3/h6-7,9-10H,5,8,11H2,1-4H3
InChIKeyQKTCILWJHIZLGN-UHFFFAOYSA-N
MW476.35 g/mol
LogP3.45
Rot. Bonds9

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 55730566) has the molecular formula C18H22BrNO7S and a molecular weight of 476.35 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID55730566
Molecular FormulaC18H22BrNO7S
Molecular Weight476.35 g/mol
Exact Mass475.03
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCc2ccc(S(=O)(=O)N(C)C)o2)cc1OC
InChIInChI=1S/C18H22BrNO7S/c1-5-8-25-17-14(19)9-12(10-15(17)24-4)18(21)26-11-13-6-7-16(27-13)28(22,23)20(2)3/h6-7,9-10H,5,8,11H2,1-4H3
InChIKeyQKTCILWJHIZLGN-UHFFFAOYSA-N
XLogP3.45
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate with MolForge

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Related Compounds

[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
CID 55730540
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2,4-dimethoxybenzoate
CID 55730705
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-bromo-5-methoxy-4-propoxybenzoate
CID 29406275
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35794749
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
CID 7741505
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
3-bromo-5-methoxy-N-methyl-N-(2-phenoxyethyl)-4-propoxybenzamide
CID 55344036
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35862454
[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774320

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate (CID 55730566) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OCc2ccc(S(=O)(=O)N(C)C)o2)cc1OC.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is QKTCILWJHIZLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO7S/c1-5-8-25-17-14(19)9-12(10-15(17)24-4)18(21)26-11-13-6-7-16(27-13)28(22,23)20(2)3/h6-7,9-10H,5,8,11H2,1-4H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 476.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 55730566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).