2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid

C8H9F3N2O4S — CID 79258145

IUPAC2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)5-13(4-7(14)15)18(16,17)6-1-2-12-3-6/h1-3,12H,4-5H2,(H,14,15)
InChIKeyRYAISLWTHIGSGK-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.65
Rot. Bonds5

About 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258145) has the molecular formula C8H9F3N2O4S and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258145
Molecular FormulaC8H9F3N2O4S
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C8H9F3N2O4S/c9-8(10,11)5-13(4-7(14)15)18(16,17)6-1-2-12-3-6/h1-3,12H,4-5H2,(H,14,15)
InChIKeyRYAISLWTHIGSGK-UHFFFAOYSA-N
XLogP0.65
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258145) is 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cc[nH]c1.
What is the InChIKey of 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RYAISLWTHIGSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4S/c9-8(10,11)5-13(4-7(14)15)18(16,17)6-1-2-12-3-6/h1-3,12H,4-5H2,(H,14,15).
What are the key properties of 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 286.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).