2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid

C13H21NO6S — CID 82941535

IUPAC2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid
SMILESCCCOCCCNS(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C13H21NO6S/c1-4-7-19-8-5-6-14-21(17,18)12-10(3)20-9(2)11(12)13(15)16/h14H,4-8H2,1-3H3,(H,15,16)
InChIKeyIMAMRZNEKUIGND-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.69
Rot. Bonds9

About 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid

2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid (PubChem CID 82941535) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid
PubChem CID82941535
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid
SMILESCCCOCCCNS(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C13H21NO6S/c1-4-7-19-8-5-6-14-21(17,18)12-10(3)20-9(2)11(12)13(15)16/h14H,4-8H2,1-3H3,(H,15,16)
InChIKeyIMAMRZNEKUIGND-UHFFFAOYSA-N
XLogP1.69
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxypropylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43330869
2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid
CID 122198787
4-(aminomethyl)-2,5-dimethyl-N-(3-propoxypropyl)furan-3-sulfonamide
CID 106074131
4-[(4-amino-4-oxobutyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 60864108
2,5-dimethyl-4-(3-methylsulfonylpropylsulfamoyl)furan-3-carboxylic acid
CID 61020522
4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 106395343
4-[2-(methanesulfonamido)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43546086
2,5-dimethyl-4-(pent-4-ynylsulfamoyl)furan-3-carboxylic acid
CID 106220027
4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 106155956
4-[2-(dimethylamino)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43319876
4-(cyclopentylmethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43371010
2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid
CID 116642733

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid (CID 82941535) is 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid is CCCOCCCNS(=O)(=O)c1c(C)oc(C)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid?
The InChIKey is IMAMRZNEKUIGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-4-7-19-8-5-6-14-21(17,18)12-10(3)20-9(2)11(12)13(15)16/h14H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid?
2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 82941535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).