3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid

C10H13F3N2O4S — CID 81423394

IUPAC3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-5-7(9(16)17)15-6(2)8(5)20(18,19)14-4-3-10(11,12)13/h14-15H,3-4H2,1-2H3,(H,16,17)
InChIKeyFDVLMDCYFWRFSY-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.56
Rot. Bonds5

About 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 81423394) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID81423394
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCCC(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-5-7(9(16)17)15-6(2)8(5)20(18,19)14-4-3-10(11,12)13/h14-15H,3-4H2,1-2H3,(H,16,17)
InChIKeyFDVLMDCYFWRFSY-UHFFFAOYSA-N
XLogP1.56
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 81423394) is 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCCC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is FDVLMDCYFWRFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c1-5-7(9(16)17)15-6(2)8(5)20(18,19)14-4-3-10(11,12)13/h14-15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3,3,3-trifluoropropylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81423394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).