1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid

C10H13F3N2O4S — CID 43644406

IUPAC1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)NCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H13F3N2O4S/c1-6(2)15-4-7(3-8(15)9(16)17)20(18,19)14-5-10(11,12)13/h3-4,6,14H,5H2,1-2H3,(H,16,17)
InChIKeyUGGMTIAYALKERN-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.61
Rot. Bonds5

About 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid

1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid (PubChem CID 43644406) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid
PubChem CID43644406
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)NCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H13F3N2O4S/c1-6(2)15-4-7(3-8(15)9(16)17)20(18,19)14-5-10(11,12)13/h3-4,6,14H,5H2,1-2H3,(H,16,17)
InChIKeyUGGMTIAYALKERN-UHFFFAOYSA-N
XLogP1.61
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid
CID 63226046
4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 60890416
4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61206942
4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644614
4-(4-methylpentylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61044010
4-(diethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644195
4-[2-hydroxypropyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62332568
4-[ethyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644484
4-[bis(prop-2-enyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644422
1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644167
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817
4-piperidin-1-ylsulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644293

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid (CID 43644406) is 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid is CC(C)n1cc(S(=O)(=O)NCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid?
The InChIKey is UGGMTIAYALKERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c1-6(2)15-4-7(3-8(15)9(16)17)20(18,19)14-5-10(11,12)13/h3-4,6,14H,5H2,1-2H3,(H,16,17).
What are the key properties of 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid?
1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 43644406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).