ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate

C15H17F3N2O5S — CID 3767274

IUPACethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O5S/c1-2-25-13(21)9-12-14(22)19-6-7-20(12)26(23,24)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3,(H,19,22)
InChIKeyRCIZOCSQWSVKEN-UHFFFAOYSA-N
MW394.37 g/mol
LogP1.15
Rot. Bonds5

About ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate

ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate (PubChem CID 3767274) has the molecular formula C15H17F3N2O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate
PubChem CID3767274
Molecular FormulaC15H17F3N2O5S
Molecular Weight394.37 g/mol
Exact Mass394.08
IUPAC Nameethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O5S/c1-2-25-13(21)9-12-14(22)19-6-7-20(12)26(23,24)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3,(H,19,22)
InChIKeyRCIZOCSQWSVKEN-UHFFFAOYSA-N
XLogP1.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate 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 ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate (CID 3767274) is ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate?
The InChIKey is RCIZOCSQWSVKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5S/c1-2-25-13(21)9-12-14(22)19-6-7-20(12)26(23,24)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate?
ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate has a molecular weight of 394.37 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-1-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-2-yl]acetate is sourced from PubChem (CID 3767274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).