ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate

C13H15F3N2O4S — CID 26947786

IUPACethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C13H15F3N2O4S/c1-2-22-13(19)17-5-7-18(8-6-17)23(20,21)10-4-3-9(14)11(15)12(10)16/h3-4H,2,5-8H2,1H3
InChIKeyFNUFJIUIIICXCQ-UHFFFAOYSA-N
MW352.33 g/mol
LogP1.57
Rot. Bonds3

About ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 26947786) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID26947786
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Nameethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C13H15F3N2O4S/c1-2-22-13(19)17-5-7-18(8-6-17)23(20,21)10-4-3-9(14)11(15)12(10)16/h3-4H,2,5-8H2,1H3
InChIKeyFNUFJIUIIICXCQ-UHFFFAOYSA-N
XLogP1.57
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630575
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
[(1R,2R)-2-methylcyclopropyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370192
(4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38753324
ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 55565612
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
ethyl 4-(2,3-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 1085675
ethyl 4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 91669968
2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 46559478
ethyl 4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6460333
ethyl N-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]carbamate
CID 47065048
2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55344253

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate (CID 26947786) is ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is FNUFJIUIIICXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-2-22-13(19)17-5-7-18(8-6-17)23(20,21)10-4-3-9(14)11(15)12(10)16/h3-4H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 352.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 26947786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).