4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid

C12H15NO5S — CID 106209053

IUPAC4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid
SMILESC#CCCCCNS(=O)(=O)c1cc(C(=O)O)oc1C
InChIInChI=1S/C12H15NO5S/c1-3-4-5-6-7-13-19(16,17)11-8-10(12(14)15)18-9(11)2/h1,8,13H,4-7H2,2H3,(H,14,15)
InChIKeyABNIMHNNYLWHHW-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.37
Rot. Bonds7

About 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid

4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid (PubChem CID 106209053) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid
PubChem CID106209053
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid
SMILESC#CCCCCNS(=O)(=O)c1cc(C(=O)O)oc1C
InChIInChI=1S/C12H15NO5S/c1-3-4-5-6-7-13-19(16,17)11-8-10(12(14)15)18-9(11)2/h1,8,13H,4-7H2,2H3,(H,14,15)
InChIKeyABNIMHNNYLWHHW-UHFFFAOYSA-N
XLogP1.37
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.37
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

5-methyl-4-(pentylsulfamoyl)furan-2-carboxylic acid
CID 62803249
5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid
CID 116642774
5-methyl-4-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid
CID 62804483
4-(3-ethoxypropylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 62803424
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
4-[2-(2-hydroxyethoxy)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805420
4-(2-ethylsulfinylethylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 113494489
5-methyl-4-[(4-methylphenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62803246
5-methyl-4-[2-(2-methylpropoxy)ethylsulfamoyl]furan-2-carboxylic acid
CID 104654561
5-methyl-4-(2-pyridin-2-ylethylsulfamoyl)furan-2-carboxylic acid
CID 62803786
4-[2-(furan-2-yl)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804693
5-methyl-4-(2-thiophen-2-ylethylsulfamoyl)furan-2-carboxylic acid
CID 62803418

Frequently Asked Questions

What is the IUPAC name of 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid (CID 106209053) is 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid is C#CCCCCNS(=O)(=O)c1cc(C(=O)O)oc1C.
What is the InChIKey of 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid?
The InChIKey is ABNIMHNNYLWHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-4-5-6-7-13-19(16,17)11-8-10(12(14)15)18-9(11)2/h1,8,13H,4-7H2,2H3,(H,14,15).
What are the key properties of 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid?
4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 106209053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).