3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

C10H13F3N2O4S — CID 81423727

IUPAC3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(C)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-5-7(9(16)17)14-6(2)8(5)20(18,19)15(3)4-10(11,12)13/h14H,4H2,1-3H3,(H,16,17)
InChIKeyRXPBOAVYAGQSIX-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.51
Rot. Bonds4

About 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 81423727) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID81423727
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(C)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-5-7(9(16)17)14-6(2)8(5)20(18,19)15(3)4-10(11,12)13/h14H,4H2,1-3H3,(H,16,17)
InChIKeyRXPBOAVYAGQSIX-UHFFFAOYSA-N
XLogP1.51
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 81423727) is 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(C)CC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is RXPBOAVYAGQSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c1-5-7(9(16)17)14-6(2)8(5)20(18,19)15(3)4-10(11,12)13/h14H,4H2,1-3H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81423727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).