3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid

C13H15F3N2O4S — CID 122157219

IUPAC3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C13H15F3N2O4S/c14-9-1-2-10(13(16)12(9)15)23(21,22)18-7-5-17(6-8-18)4-3-11(19)20/h1-2H,3-8H2,(H,19,20)
InChIKeyFWHUPMOWTLJLOG-UHFFFAOYSA-N
MW352.33 g/mol
LogP0.88
Rot. Bonds5

About 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid

3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 122157219) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid
PubChem CID122157219
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C13H15F3N2O4S/c14-9-1-2-10(13(16)12(9)15)23(21,22)18-7-5-17(6-8-18)4-3-11(19)20/h1-2H,3-8H2,(H,19,20)
InChIKeyFWHUPMOWTLJLOG-UHFFFAOYSA-N
XLogP0.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic 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 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid (CID 122157219) is 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is FWHUPMOWTLJLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c14-9-1-2-10(13(16)12(9)15)23(21,22)18-7-5-17(6-8-18)4-3-11(19)20/h1-2H,3-8H2,(H,19,20).
What are the key properties of 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid?
3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 352.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 122157219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).