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

C21H21NO7S — CID 25041888

IUPAC3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
SMILESCCCc1oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2c1C(=O)OCC
InChIInChI=1S/C21H21NO7S/c1-3-6-18-19(21(25)28-4-2)16-12-14(9-10-17(16)29-18)22-30(26,27)15-8-5-7-13(11-15)20(23)24/h5,7-12,22H,3-4,6H2,1-2H3,(H,23,24)
InChIKeyPSKNUMAOKAQJMB-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.06
Rot. Bonds8

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

3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid (PubChem CID 25041888) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
PubChem CID25041888
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Name3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
SMILESCCCc1oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2c1C(=O)OCC
InChIInChI=1S/C21H21NO7S/c1-3-6-18-19(21(25)28-4-2)16-12-14(9-10-17(16)29-18)22-30(26,27)15-8-5-7-13(11-15)20(23)24/h5,7-12,22H,3-4,6H2,1-2H3,(H,23,24)
InChIKeyPSKNUMAOKAQJMB-UHFFFAOYSA-N
XLogP4.06
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate
CID 145274263
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15993511
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2867458
methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 68747130
butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 5061732
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)benzenesulfonamide;ethane
CID 159173553
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid
CID 3917866

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid (CID 25041888) is 3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid is CCCc1oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc2c1C(=O)OCC.
What is the InChIKey of 3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
The InChIKey is PSKNUMAOKAQJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-3-6-18-19(21(25)28-4-2)16-12-14(9-10-17(16)29-18)22-30(26,27)15-8-5-7-13(11-15)20(23)24/h5,7-12,22H,3-4,6H2,1-2H3,(H,23,24).
What are the key properties of 3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid has a molecular weight of 431.47 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 25041888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).