3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid

C18H17NO5S — CID 4319354

IUPAC3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCc3ccccc3)cc12
InChIInChI=1S/C18H17NO5S/c1-12-15-11-14(7-8-16(15)24-17(12)18(20)21)25(22,23)19-10-9-13-5-3-2-4-6-13/h2-8,11,19H,9-10H2,1H3,(H,20,21)
InChIKeyXFMCZHXUAWBOAL-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.96
Rot. Bonds6

About 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid

3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid (PubChem CID 4319354) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid
PubChem CID4319354
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCc3ccccc3)cc12
InChIInChI=1S/C18H17NO5S/c1-12-15-11-14(7-8-16(15)24-17(12)18(20)21)25(22,23)19-10-9-13-5-3-2-4-6-13/h2-8,11,19H,9-10H2,1H3,(H,20,21)
InChIKeyXFMCZHXUAWBOAL-UHFFFAOYSA-N
XLogP2.96
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid (CID 4319354) is 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCc3ccccc3)cc12.
What is the InChIKey of 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is XFMCZHXUAWBOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12-15-11-14(7-8-16(15)24-17(12)18(20)21)25(22,23)19-10-9-13-5-3-2-4-6-13/h2-8,11,19H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid?
3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-phenylethylsulfamoyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 4319354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).