1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine

C13H19FN2O2S — CID 4914501

IUPAC1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine
SMILESO=S(=O)(CCN1CCNCC1)Cc1ccc(F)cc1
InChIInChI=1S/C13H19FN2O2S/c14-13-3-1-12(2-4-13)11-19(17,18)10-9-16-7-5-15-6-8-16/h1-4,15H,5-11H2
InChIKeyHYSTUIBXKUOWAX-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.65
Rot. Bonds5

About 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine

1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine (PubChem CID 4914501) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine
PubChem CID4914501
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine
SMILESO=S(=O)(CCN1CCNCC1)Cc1ccc(F)cc1
InChIInChI=1S/C13H19FN2O2S/c14-13-3-1-12(2-4-13)11-19(17,18)10-9-16-7-5-15-6-8-16/h1-4,15H,5-11H2
InChIKeyHYSTUIBXKUOWAX-UHFFFAOYSA-N
XLogP0.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine?
The IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine (CID 4914501) is 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine is O=S(=O)(CCN1CCNCC1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine?
The InChIKey is HYSTUIBXKUOWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c14-13-3-1-12(2-4-13)11-19(17,18)10-9-16-7-5-15-6-8-16/h1-4,15H,5-11H2.
What are the key properties of 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine?
1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine has a molecular weight of 286.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]piperazine is sourced from PubChem (CID 4914501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).