1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine

C14H21FN2O3S — CID 65202165

IUPAC1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine
SMILESCCS(=O)(=O)CCOc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C14H21FN2O3S/c1-2-21(18,19)10-9-20-12-3-4-14(13(15)11-12)17-7-5-16-6-8-17/h3-4,11,16H,2,5-10H2,1H3
InChIKeyPDUVTFGHPXQRSP-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.05
Rot. Bonds6

About 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine

1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine (PubChem CID 65202165) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine.

Molecular Properties

Compound Name1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine
PubChem CID65202165
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine
SMILESCCS(=O)(=O)CCOc1ccc(N2CCNCC2)c(F)c1
InChIInChI=1S/C14H21FN2O3S/c1-2-21(18,19)10-9-20-12-3-4-14(13(15)11-12)17-7-5-16-6-8-17/h3-4,11,16H,2,5-10H2,1H3
InChIKeyPDUVTFGHPXQRSP-UHFFFAOYSA-N
XLogP1.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine?
The IUPAC name of 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine (CID 65202165) is 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine.
What is the SMILES notation for 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine?
The canonical SMILES for 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine is CCS(=O)(=O)CCOc1ccc(N2CCNCC2)c(F)c1.
What is the InChIKey of 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine?
The InChIKey is PDUVTFGHPXQRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-2-21(18,19)10-9-20-12-3-4-14(13(15)11-12)17-7-5-16-6-8-17/h3-4,11,16H,2,5-10H2,1H3.
What are the key properties of 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine?
1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine has a molecular weight of 316.40 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylsulfonylethoxy)-2-fluorophenyl]piperazine is sourced from PubChem (CID 65202165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).