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

C14H17NO5S — CID 3240289

IUPAC5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C14H17NO5S/c1-4-15(5-2)21(18,19)10-6-7-12-11(8-10)9(3)13(20-12)14(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyOTZHXCCMICWGTF-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.47
Rot. Bonds5

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

5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 3240289) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID3240289
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C14H17NO5S/c1-4-15(5-2)21(18,19)10-6-7-12-11(8-10)9(3)13(20-12)14(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyOTZHXCCMICWGTF-UHFFFAOYSA-N
XLogP2.47
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid (CID 3240289) is 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid is CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1.
What is the InChIKey of 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is OTZHXCCMICWGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-4-15(5-2)21(18,19)10-6-7-12-11(8-10)9(3)13(20-12)14(16)17/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid?
5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3240289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).