3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid

C18H17NO5S — CID 3239425

IUPAC3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(CNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1
InChIInChI=1S/C18H17NO5S/c1-11-3-5-13(6-4-11)10-19-25(22,23)14-7-8-16-15(9-14)12(2)17(24-16)18(20)21/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyZBFXFARCXUMFPN-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.23
Rot. Bonds5

About 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid

3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 3239425) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID3239425
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(CNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1
InChIInChI=1S/C18H17NO5S/c1-11-3-5-13(6-4-11)10-19-25(22,23)14-7-8-16-15(9-14)12(2)17(24-16)18(20)21/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyZBFXFARCXUMFPN-UHFFFAOYSA-N
XLogP3.23
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid (CID 3239425) is 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid is Cc1ccc(CNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1.
What is the InChIKey of 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is ZBFXFARCXUMFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-11-3-5-13(6-4-11)10-19-25(22,23)14-7-8-16-15(9-14)12(2)17(24-16)18(20)21/h3-9,19H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid?
3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methylphenyl)methylsulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3239425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).