ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate

C14H17F3N2O4S — CID 4637500

IUPACethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C14H17F3N2O4S/c1-2-23-12(20)9-18-5-7-19(8-6-18)24(21,22)11-4-3-10(15)13(16)14(11)17/h3-4H,2,5-9H2,1H3
InChIKeyLVFIXYMWSGAJLY-UHFFFAOYSA-N
MW366.36 g/mol
LogP0.97
Rot. Bonds5

About ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate

ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate (PubChem CID 4637500) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate
PubChem CID4637500
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Nameethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C14H17F3N2O4S/c1-2-23-12(20)9-18-5-7-19(8-6-18)24(21,22)11-4-3-10(15)13(16)14(11)17/h3-4H,2,5-9H2,1H3
InChIKeyLVFIXYMWSGAJLY-UHFFFAOYSA-N
XLogP0.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate (CID 4637500) is ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate is CCOC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate?
The InChIKey is LVFIXYMWSGAJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-2-23-12(20)9-18-5-7-19(8-6-18)24(21,22)11-4-3-10(15)13(16)14(11)17/h3-4H,2,5-9H2,1H3.
What are the key properties of ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate?
ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate has a molecular weight of 366.36 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]acetate is sourced from PubChem (CID 4637500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).