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

C11H13NO5S — CID 116642774

IUPAC5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid
SMILESCC#CCCNS(=O)(=O)c1cc(C(=O)O)oc1C
InChIInChI=1S/C11H13NO5S/c1-3-4-5-6-12-18(15,16)10-7-9(11(13)14)17-8(10)2/h7,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyQPNLIVXQXWGCLR-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.98
Rot. Bonds5

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

5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid (PubChem CID 116642774) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid
PubChem CID116642774
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid
SMILESCC#CCCNS(=O)(=O)c1cc(C(=O)O)oc1C
InChIInChI=1S/C11H13NO5S/c1-3-4-5-6-12-18(15,16)10-7-9(11(13)14)17-8(10)2/h7,12H,5-6H2,1-2H3,(H,13,14)
InChIKeyQPNLIVXQXWGCLR-UHFFFAOYSA-N
XLogP0.98
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.98
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-(2-methylsulfanylethylsulfamoyl)furan-2-carboxylic acid
CID 62804483
4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 106209053
5-methyl-4-(pentylsulfamoyl)furan-2-carboxylic acid
CID 62803249
4-(2-ethylsulfinylethylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 113494489
4-[2-(2-hydroxyethoxy)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805420
4-(3-ethoxypropylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 62803424
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723
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
2,5-dimethyl-4-(pent-3-ynylsulfamoyl)furan-3-carboxylic acid
CID 116642733
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 5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid (CID 116642774) is 5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid is CC#CCCNS(=O)(=O)c1cc(C(=O)O)oc1C.
What is the InChIKey of 5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid?
The InChIKey is QPNLIVXQXWGCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-3-4-5-6-12-18(15,16)10-7-9(11(13)14)17-8(10)2/h7,12H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid?
5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid has a molecular weight of 271.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid is sourced from PubChem (CID 116642774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).