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

C12H15NO5S — CID 116642733

IUPAC2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid
SMILESCC#CCCNS(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-4-5-6-7-13-19(16,17)11-9(3)18-8(2)10(11)12(14)15/h13H,6-7H2,1-3H3,(H,14,15)
InChIKeyQWIODMFTMOUUOH-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.29
Rot. Bonds5

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

2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid (PubChem CID 116642733) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid
PubChem CID116642733
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid
SMILESCC#CCCNS(=O)(=O)c1c(C)oc(C)c1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-4-5-6-7-13-19(16,17)11-9(3)18-8(2)10(11)12(14)15/h13H,6-7H2,1-3H3,(H,14,15)
InChIKeyQWIODMFTMOUUOH-UHFFFAOYSA-N
XLogP1.29
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[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
4-(3-methoxypropylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43330869
5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid
CID 116642774
4-(2-hydroxypropylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43499054
4-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 106155956
2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid
CID 82941535
4-(cyclopentylmethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43371010
4-(2-but-3-enoxyethylsulfamoyl)-2,5-dimethylfuran-3-carboxylic acid
CID 106395343

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid (CID 116642733) is 2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid is CC#CCCNS(=O)(=O)c1c(C)oc(C)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid?
The InChIKey is QWIODMFTMOUUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-4-5-6-7-13-19(16,17)11-9(3)18-8(2)10(11)12(14)15/h13H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid?
2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 116642733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).