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

C13H15NO5S — CID 28916619

IUPAC2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc2oc(C)c(C(=O)O)c2c1
InChIInChI=1S/C13H15NO5S/c1-3-6-20(17,18)14-9-4-5-11-10(7-9)12(13(15)16)8(2)19-11/h4-5,7,14H,3,6H2,1-2H3,(H,15,16)
InChIKeyJQJMUAZFIPCUCM-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.59
Rot. Bonds5

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

2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid (PubChem CID 28916619) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid
PubChem CID28916619
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid
SMILESCCCS(=O)(=O)Nc1ccc2oc(C)c(C(=O)O)c2c1
InChIInChI=1S/C13H15NO5S/c1-3-6-20(17,18)14-9-4-5-11-10(7-9)12(13(15)16)8(2)19-11/h4-5,7,14H,3,6H2,1-2H3,(H,15,16)
InChIKeyJQJMUAZFIPCUCM-UHFFFAOYSA-N
XLogP2.59
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109
2-methyl-5-(propylsulfonylamino)benzoic acid
CID 63653698
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)benzenesulfonamide;ethane
CID 159173553
(2Z,4E)-N-(3-acetyl-2-methyl-1-benzofuran-5-yl)hepta-2,4-diene-4-sulfonamide
CID 126590672
5-amino-2-methyl-1-benzofuran-3-carboxylic acid
CID 130670349
propyl 5-[(4-fluorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 25039522
N-[3-(4-fluorobenzoyl)-2-methyl-1-benzofuran-5-yl]methanesulfonamide
CID 118941613
methyl 2-methyl-5-[(2,4,5-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 1304159
butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 5061732
2-methyl-5-[(2-methylphenyl)sulfonylamino]-N-phenyl-1-benzofuran-3-carboxamide
CID 25037862
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide
CID 1304958
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1098492

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid (CID 28916619) is 2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid is CCCS(=O)(=O)Nc1ccc2oc(C)c(C(=O)O)c2c1.
What is the InChIKey of 2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid?
The InChIKey is JQJMUAZFIPCUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-3-6-20(17,18)14-9-4-5-11-10(7-9)12(13(15)16)8(2)19-11/h4-5,7,14H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid?
2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(propylsulfonylamino)-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 28916619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).