1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine

C16H23F3N2O2S — CID 71844491

IUPAC1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESCC(c1ccc(C(F)(F)F)cc1)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H23F3N2O2S/c1-13(14-3-5-15(6-4-14)16(17,18)19)21-9-7-20(8-10-21)11-12-24(2,22)23/h3-6,13H,7-12H2,1-2H3
InChIKeySBYIDXPPOIZORP-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.43
Rot. Bonds5

About 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine

1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine (PubChem CID 71844491) has the molecular formula C16H23F3N2O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
PubChem CID71844491
Molecular FormulaC16H23F3N2O2S
Molecular Weight364.43 g/mol
Exact Mass364.14
IUPAC Name1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
SMILESCC(c1ccc(C(F)(F)F)cc1)N1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H23F3N2O2S/c1-13(14-3-5-15(6-4-14)16(17,18)19)21-9-7-20(8-10-21)11-12-24(2,22)23/h3-6,13H,7-12H2,1-2H3
InChIKeySBYIDXPPOIZORP-UHFFFAOYSA-N
XLogP2.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine?
The IUPAC name of 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine (CID 71844491) is 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine?
The canonical SMILES for 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine is CC(c1ccc(C(F)(F)F)cc1)N1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine?
The InChIKey is SBYIDXPPOIZORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O2S/c1-13(14-3-5-15(6-4-14)16(17,18)19)21-9-7-20(8-10-21)11-12-24(2,22)23/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine?
1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine has a molecular weight of 364.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine is sourced from PubChem (CID 71844491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).