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

C9H11F3N2O4S — CID 81423291

IUPAC3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N2O4S/c1-4-6(8(15)16)14-5(2)7(4)19(17,18)13-3-9(10,11)12/h13-14H,3H2,1-2H3,(H,15,16)
InChIKeyVKXPJUSFASYMIL-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.17
Rot. Bonds4

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

3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 81423291) has the molecular formula C9H11F3N2O4S and a molecular weight of 300.26 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID81423291
Molecular FormulaC9H11F3N2O4S
Molecular Weight300.26 g/mol
Exact Mass300.04
IUPAC Name3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H11F3N2O4S/c1-4-6(8(15)16)14-5(2)7(4)19(17,18)13-3-9(10,11)12/h13-14H,3H2,1-2H3,(H,15,16)
InChIKeyVKXPJUSFASYMIL-UHFFFAOYSA-N
XLogP1.17
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 81423291) is 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is VKXPJUSFASYMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4S/c1-4-6(8(15)16)14-5(2)7(4)19(17,18)13-3-9(10,11)12/h13-14H,3H2,1-2H3,(H,15,16).
What are the key properties of 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2,2,2-trifluoroethylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81423291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).