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

C9H11F3N2O5S — CID 82706668

IUPAC1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NOCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H11F3N2O5S/c1-2-14-4-6(3-7(14)8(15)16)20(17,18)13-19-5-9(10,11)12/h3-4,13H,2,5H2,1H3,(H,15,16)
InChIKeyISIMVIZLUJXCDU-UHFFFAOYSA-N
MW316.26 g/mol
LogP0.98
Rot. Bonds6

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

1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid (PubChem CID 82706668) has the molecular formula C9H11F3N2O5S and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid
PubChem CID82706668
Molecular FormulaC9H11F3N2O5S
Molecular Weight316.26 g/mol
Exact Mass316.03
IUPAC Name1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NOCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H11F3N2O5S/c1-2-14-4-6(3-7(14)8(15)16)20(17,18)13-19-5-9(10,11)12/h3-4,13H,2,5H2,1H3,(H,15,16)
InChIKeyISIMVIZLUJXCDU-UHFFFAOYSA-N
XLogP0.98
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817
1-ethyl-4-(2-methylbutan-2-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644182
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226
4-[(2-amino-2-oxoethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644264
1-ethyl-4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 60780498
1-ethyl-4-(2-sulfamoylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644646
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613
4-[1-(dimethylamino)propan-2-ylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 82944674
1-ethyl-4-(3-hydroxybutylsulfamoyl)pyrrole-2-carboxylic acid
CID 64928887
4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644640
1-ethyl-4-[3-(ethylamino)propylsulfamoyl]pyrrole-2-carboxylic acid
CID 61403829
4-(2-cyclopentylethylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 60920573

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid (CID 82706668) is 1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)NOCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid?
The InChIKey is ISIMVIZLUJXCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O5S/c1-2-14-4-6(3-7(14)8(15)16)20(17,18)13-19-5-9(10,11)12/h3-4,13H,2,5H2,1H3,(H,15,16).
What are the key properties of 1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid?
1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid has a molecular weight of 316.26 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2,2,2-trifluoroethoxysulfamoyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 82706668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).