2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid

C12H14F3NO4S — CID 79262201

IUPAC2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-2-21(19,20)10-5-3-9(4-6-10)16(7-11(17)18)8-12(13,14)15/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyQVYRYJSVPTZHIS-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.93
Rot. Bonds6

About 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid

2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid (PubChem CID 79262201) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
PubChem CID79262201
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESCCS(=O)(=O)c1ccc(N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-2-21(19,20)10-5-3-9(4-6-10)16(7-11(17)18)8-12(13,14)15/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyQVYRYJSVPTZHIS-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]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-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The IUPAC name of 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid (CID 79262201) is 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The canonical SMILES for 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid is CCS(=O)(=O)c1ccc(N(CC(=O)O)CC(F)(F)F)cc1.
What is the InChIKey of 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The InChIKey is QVYRYJSVPTZHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-2-21(19,20)10-5-3-9(4-6-10)16(7-11(17)18)8-12(13,14)15/h3-6H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid has a molecular weight of 325.31 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid is sourced from PubChem (CID 79262201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).