1-(3-chlorophenyl)-4-ethylsulfonylpiperazine

C12H17ClN2O2S — CID 896484

IUPAC1-(3-chlorophenyl)-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2O2S/c1-2-18(16,17)15-8-6-14(7-9-15)12-5-3-4-11(13)10-12/h3-5,10H,2,6-9H2,1H3
InChIKeyNKPUITIYLMUURW-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.81
Rot. Bonds3

About 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine

1-(3-chlorophenyl)-4-ethylsulfonylpiperazine (PubChem CID 896484) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-ethylsulfonylpiperazine
PubChem CID896484
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name1-(3-chlorophenyl)-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2O2S/c1-2-18(16,17)15-8-6-14(7-9-15)12-5-3-4-11(13)10-12/h3-5,10H,2,6-9H2,1H3
InChIKeyNKPUITIYLMUURW-UHFFFAOYSA-N
XLogP1.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine (CID 896484) is 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine?
The InChIKey is NKPUITIYLMUURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-2-18(16,17)15-8-6-14(7-9-15)12-5-3-4-11(13)10-12/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine?
1-(3-chlorophenyl)-4-ethylsulfonylpiperazine has a molecular weight of 288.80 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-ethylsulfonylpiperazine is sourced from PubChem (CID 896484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).