4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid

C13H19NO6S — CID 106395343

IUPAC4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
SMILESC=CCCOCCNS(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C13H19NO6S/c1-4-5-7-19-8-6-14-21(17,18)12-10(3)20-9(2)11(12)13(15)16/h4,14H,1,5-8H2,2-3H3,(H,15,16)
InChIKeyGIELZFKJHLKLJN-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.47
Rot. Bonds9

About 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid

4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 106395343) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
PubChem CID106395343
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
SMILESC=CCCOCCNS(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C13H19NO6S/c1-4-5-7-19-8-6-14-21(17,18)12-10(3)20-9(2)11(12)13(15)16/h4,14H,1,5-8H2,2-3H3,(H,15,16)
InChIKeyGIELZFKJHLKLJN-UHFFFAOYSA-N
XLogP1.47
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid
CID 82941535
4-(3-methoxypropylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43330869
4-[2-(methanesulfonamido)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43546086
4-[2-(dimethylamino)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43319876
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
2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid
CID 122198787
2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid
CID 116642733
2,5-dimethyl-4-(pent-4-ynylsulfamoyl)furan-3-carboxylic acid
CID 106220027
4-(cyclopentylmethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43371010
3-(2-but-3-enoxyethylsulfamoyl)benzoic acid
CID 106395309
4-(2-hydroxypropylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43499054

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid (CID 106395343) is 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid is C=CCCOCCNS(=O)(=O)c1c(C)oc(C)c1C(=O)O.
What is the InChIKey of 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is GIELZFKJHLKLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-4-5-7-19-8-6-14-21(17,18)12-10(3)20-9(2)11(12)13(15)16/h4,14H,1,5-8H2,2-3H3,(H,15,16).
What are the key properties of 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid?
4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 317.36 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 106395343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).