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

C18H15NO6S — CID 1159989

IUPAC3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
SMILESCC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C18H15NO6S/c1-10(20)17-11(2)25-16-7-6-13(9-15(16)17)19-26(23,24)14-5-3-4-12(8-14)18(21)22/h3-9,19H,1-2H3,(H,21,22)
InChIKeySUQHJIHQDWQYID-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.44
Rot. Bonds5

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

3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid (PubChem CID 1159989) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
PubChem CID1159989
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
SMILESCC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C18H15NO6S/c1-10(20)17-11(2)25-16-7-6-13(9-15(16)17)19-26(23,24)14-5-3-4-12(8-14)18(21)22/h3-9,19H,1-2H3,(H,21,22)
InChIKeySUQHJIHQDWQYID-UHFFFAOYSA-N
XLogP3.44
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid (CID 1159989) is 3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid is CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
The InChIKey is SUQHJIHQDWQYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S/c1-10(20)17-11(2)25-16-7-6-13(9-15(16)17)19-26(23,24)14-5-3-4-12(8-14)18(21)22/h3-9,19H,1-2H3,(H,21,22).
What are the key properties of 3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid?
3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid has a molecular weight of 373.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1159989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).