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

C20H19NO8S — CID 654888

IUPAC4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid
SMILESCOCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C20H19NO8S/c1-12-18(20(24)28-10-9-27-2)16-11-14(5-8-17(16)29-12)21-30(25,26)15-6-3-13(4-7-15)19(22)23/h3-8,11,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyFSRYGTPRUXYRIH-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.04
Rot. Bonds8

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

4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid (PubChem CID 654888) has the molecular formula C20H19NO8S and a molecular weight of 433.44 g/mol. Its IUPAC name is 4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid
PubChem CID654888
Molecular FormulaC20H19NO8S
Molecular Weight433.44 g/mol
Exact Mass433.08
IUPAC Name4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid
SMILESCOCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C20H19NO8S/c1-12-18(20(24)28-10-9-27-2)16-11-14(5-8-17(16)29-12)21-30(25,26)15-6-3-13(4-7-15)19(22)23/h3-8,11,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyFSRYGTPRUXYRIH-UHFFFAOYSA-N
XLogP3.04
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid (CID 654888) is 4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid is COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc12.
What is the InChIKey of 4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid?
The InChIKey is FSRYGTPRUXYRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO8S/c1-12-18(20(24)28-10-9-27-2)16-11-14(5-8-17(16)29-12)21-30(25,26)15-6-3-13(4-7-15)19(22)23/h3-8,11,21H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid?
4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid has a molecular weight of 433.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 654888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).