5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

C15H19NO5S — CID 4286540

IUPAC5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C15H19NO5S/c1-4-5-8-16(3)22(19,20)11-6-7-13-12(9-11)10(2)14(21-13)15(17)18/h6-7,9H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyRKANZICVKGRRQT-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.86
Rot. Bonds6

About 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 4286540) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID4286540
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCCCN(C)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C15H19NO5S/c1-4-5-8-16(3)22(19,20)11-6-7-13-12(9-11)10(2)14(21-13)15(17)18/h6-7,9H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyRKANZICVKGRRQT-UHFFFAOYSA-N
XLogP2.86
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 4286540) is 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is CCCCN(C)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1.
What is the InChIKey of 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is RKANZICVKGRRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-4-5-8-16(3)22(19,20)11-6-7-13-12(9-11)10(2)14(21-13)15(17)18/h6-7,9H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 4286540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).