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

C14H17F3N2O4S — CID 2809445

IUPACethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O4S/c1-2-23-13(20)18-7-9-19(10-8-18)24(21,22)12-5-3-11(4-6-12)14(15,16)17/h3-6H,2,7-10H2,1H3
InChIKeyDUDSHAJKBLUPMC-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.17
Rot. Bonds3

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

ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 2809445) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID2809445
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Nameethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O4S/c1-2-23-13(20)18-7-9-19(10-8-18)24(21,22)12-5-3-11(4-6-12)14(15,16)17/h3-6H,2,7-10H2,1H3
InChIKeyDUDSHAJKBLUPMC-UHFFFAOYSA-N
XLogP2.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 2809445) is ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is DUDSHAJKBLUPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-2-23-13(20)18-7-9-19(10-8-18)24(21,22)12-5-3-11(4-6-12)14(15,16)17/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 366.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 2809445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).