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'}

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Related Compounds

1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192
(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293314
1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 43556384
1-thiophen-2-yl-4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26558722
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26558740
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400

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).