2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid

C7H9F3N2O4S — CID 79258644

IUPAC2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C#N)S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H9F3N2O4S/c1-5(2-11)17(15,16)12(3-6(13)14)4-7(8,9)10/h5H,3-4H2,1H3,(H,13,14)
InChIKeyYFMZGTWIFHLHQK-UHFFFAOYSA-N
MW274.22 g/mol
LogP0.18
Rot. Bonds5

About 2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258644) has the molecular formula C7H9F3N2O4S and a molecular weight of 274.22 g/mol. Its IUPAC name is 2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258644
Molecular FormulaC7H9F3N2O4S
Molecular Weight274.22 g/mol
Exact Mass274.02
IUPAC Name2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C#N)S(=O)(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C7H9F3N2O4S/c1-5(2-11)17(15,16)12(3-6(13)14)4-7(8,9)10/h5H,3-4H2,1H3,(H,13,14)
InChIKeyYFMZGTWIFHLHQK-UHFFFAOYSA-N
XLogP0.18
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-cyanoethylsulfonyl(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-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258644) is 2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid is CC(C#N)S(=O)(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YFMZGTWIFHLHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O4S/c1-5(2-11)17(15,16)12(3-6(13)14)4-7(8,9)10/h5H,3-4H2,1H3,(H,13,14).
What are the key properties of 2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 274.22 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyanoethylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).