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

C11H14F3NO5S — CID 115515782

IUPAC2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H14F3NO5S/c1-6-8(10(16)17)9(7(2)20-6)21(18,19)15-5-3-4-11(12,13)14/h15H,3-5H2,1-2H3,(H,16,17)
InChIKeyRKKCYHNFXYQLFI-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.22
Rot. Bonds6

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

2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid (PubChem CID 115515782) has the molecular formula C11H14F3NO5S and a molecular weight of 329.30 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid
PubChem CID115515782
Molecular FormulaC11H14F3NO5S
Molecular Weight329.30 g/mol
Exact Mass329.05
IUPAC Name2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C11H14F3NO5S/c1-6-8(10(16)17)9(7(2)20-6)21(18,19)15-5-3-4-11(12,13)14/h15H,3-5H2,1-2H3,(H,16,17)
InChIKeyRKKCYHNFXYQLFI-UHFFFAOYSA-N
XLogP2.22
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-[(tert-butylamino)sulfonyl]-2,5-dimethyl-3-furoate
CID 2742994
Methyl 4-{[(cyclopropylmethyl)amino]sulfonyl}-2,5-dimethyl-3-furoate
CID 2809994
2,5-Dimethyl-4-sulfamoylfuran-3-carboxylic acid
CID 39870159
Methyl 2,5-dimethyl-4-(1-pyrrolidinylsulfonyl)-3-furoate
CID 2742983
4-(Chlorosulfonyl)-2,5-dimethylfuran-3-carboxylic acid
CID 17988055
Methyl 4-(cyclododecylsulfamoyl)-2,5-dimethylfuran-3-carboxylate
CID 2809991
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,5-dimethyl-4-sulfamoylfuran-3-carboxylate
CID 40166611
2,5-Dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)furan-3-carboxylic acid
CID 43137832
2,5-Dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]furan-3-carboxylic acid
CID 60892908
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 61605696
2,5-Dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)furan-3-carboxylic acid
CID 63226043
2,5-Dimethyl-4-[methyl(3,3,3-trifluoropropyl)sulfamoyl]furan-3-carboxylic acid
CID 65533258

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid (CID 115515782) is 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)NCCCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid?
The InChIKey is RKKCYHNFXYQLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO5S/c1-6-8(10(16)17)9(7(2)20-6)21(18,19)15-5-3-4-11(12,13)14/h15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid?
2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid has a molecular weight of 329.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(4,4,4-trifluorobutylsulfamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 115515782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).