4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid

C19H17NO7S — CID 1094891

IUPAC4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C19H17NO7S/c1-3-26-19(23)17-11(2)27-16-9-6-13(10-15(16)17)20-28(24,25)14-7-4-12(5-8-14)18(21)22/h4-10,20H,3H2,1-2H3,(H,21,22)
InChIKeyCPVXADQCQFVSSO-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.42
Rot. Bonds6

About 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid

4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid (PubChem CID 1094891) has the molecular formula C19H17NO7S and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
PubChem CID1094891
Molecular FormulaC19H17NO7S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C19H17NO7S/c1-3-26-19(23)17-11(2)27-16-9-6-13(10-15(16)17)20-28(24,25)14-7-4-12(5-8-14)18(21)22/h4-10,20H,3H2,1-2H3,(H,21,22)
InChIKeyCPVXADQCQFVSSO-UHFFFAOYSA-N
XLogP3.42
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dibenzofuran (DBF) scaffold, (S)-7
CID 25064051
dibenzofuran (DBF) scaffold, (S)-8
CID 25263232
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
Ethyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 2486239
Phenyl (3-acetyl-2-methyl-1-benzofuran-5-yl)[(4-tert-butylphenyl)sulfonyl]carbamate
CID 1183879
phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(benzenesulfonyl)carbamate
CID 1725261
Benzyl 2-methyl-5-{[(4-methylphenyl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate
CID 2486113
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
Propyl 5-(4-ethoxybenzenesulfonamido)-2-methylnaphtho[1,2-B]furan-3-carboxylate
CID 15991192
3-{[(5-Isopropyl-3-methyl-1-benzofuran-2-yl)sulfonyl]amino}benzoic acid
CID 56943086

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid (CID 1094891) is 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid is CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12.
What is the InChIKey of 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
The InChIKey is CPVXADQCQFVSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7S/c1-3-26-19(23)17-11(2)27-16-9-6-13(10-15(16)17)20-28(24,25)14-7-4-12(5-8-14)18(21)22/h4-10,20H,3H2,1-2H3,(H,21,22).
What are the key properties of 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid has a molecular weight of 403.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1094891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).