1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid

C11H15F3N2O4S — CID 115515817

IUPAC1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NCCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H15F3N2O4S/c1-2-16-7-8(6-9(16)10(17)18)21(19,20)15-5-3-4-11(12,13)14/h6-7,15H,2-5H2,1H3,(H,17,18)
InChIKeySRXHZDGXPNVXAJ-UHFFFAOYSA-N
MW328.31 g/mol
LogP1.83
Rot. Bonds7

About 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid

1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid (PubChem CID 115515817) has the molecular formula C11H15F3N2O4S and a molecular weight of 328.31 g/mol. Its IUPAC name is 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
PubChem CID115515817
Molecular FormulaC11H15F3N2O4S
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Name1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NCCCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C11H15F3N2O4S/c1-2-16-7-8(6-9(16)10(17)18)21(19,20)15-5-3-4-11(12,13)14/h6-7,15H,2-5H2,1H3,(H,17,18)
InChIKeySRXHZDGXPNVXAJ-UHFFFAOYSA-N
XLogP1.83
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid
CID 61403829
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613
1-ethyl-4-(2-sulfamoylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644646
1-ethyl-4-(3-hydroxybutylsulfamoyl)pyrrole-2-carboxylic acid
CID 64928887
1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid
CID 63226046
5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide
CID 115522822
1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid
CID 82706668
4-(2-cyclopentylethylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 60920573
1-ethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 62641780
1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide
CID 115522721
4-[(2-amino-2-oxoethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644264
1-ethyl-4-(2-methylbutan-2-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644182

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid (CID 115515817) is 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)NCCCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid?
The InChIKey is SRXHZDGXPNVXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S/c1-2-16-7-8(6-9(16)10(17)18)21(19,20)15-5-3-4-11(12,13)14/h6-7,15H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid?
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid has a molecular weight of 328.31 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 115515817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).