ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

C14H16F4N2O4S — CID 6493478

IUPACethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F4N2O4S/c1-2-24-13(21)19-5-7-20(8-6-19)25(22,23)10-3-4-12(15)11(9-10)14(16,17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyKRBKZIWIIIKUJM-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.31
Rot. Bonds3

About ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 6493478) has the molecular formula C14H16F4N2O4S and a molecular weight of 384.35 g/mol. Its IUPAC name is ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID6493478
Molecular FormulaC14H16F4N2O4S
Molecular Weight384.35 g/mol
Exact Mass384.08
IUPAC Nameethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F4N2O4S/c1-2-24-13(21)19-5-7-20(8-6-19)25(22,23)10-3-4-12(15)11(9-10)14(16,17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyKRBKZIWIIIKUJM-UHFFFAOYSA-N
XLogP2.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 6493478) is ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is KRBKZIWIIIKUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O4S/c1-2-24-13(21)19-5-7-20(8-6-19)25(22,23)10-3-4-12(15)11(9-10)14(16,17)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 6493478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).