1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid

C11H15F3N2O4S — CID 63226046

IUPAC1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)NCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H15F3N2O4S/c1-7(2)16-6-8(5-9(16)10(17)18)21(19,20)15-4-3-11(12,13)14/h5-7,15H,3-4H2,1-2H3,(H,17,18)
InChIKeyXSEJGAXMGVXESV-UHFFFAOYSA-N
MW328.31 g/mol
LogP2.00
Rot. Bonds6

About 1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid

1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid (PubChem CID 63226046) has the molecular formula C11H15F3N2O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is 1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid
PubChem CID63226046
Molecular FormulaC11H15F3N2O4S
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Name1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)NCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H15F3N2O4S/c1-7(2)16-6-8(5-9(16)10(17)18)21(19,20)15-4-3-11(12,13)14/h5-7,15H,3-4H2,1-2H3,(H,17,18)
InChIKeyXSEJGAXMGVXESV-UHFFFAOYSA-N
XLogP2.00
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644406
4-(4-methylpentylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61044010
4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644614
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817
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-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-(diethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644195
4-(3,3,3-trifluoropropylsulfamoyl)thiophene-2-carboxylic acid
CID 63618345
1-ethyl-4-(3-hydroxybutylsulfamoyl)pyrrole-2-carboxylic acid
CID 64928887
1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644167

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid (CID 63226046) is 1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid is CC(C)n1cc(S(=O)(=O)NCCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid?
The InChIKey is XSEJGAXMGVXESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S/c1-7(2)16-6-8(5-9(16)10(17)18)21(19,20)15-4-3-11(12,13)14/h5-7,15H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid?
1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid has a molecular weight of 328.31 g/mol, XLogP of 2.00, 6 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-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 63226046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).