1-methylsulfonyl-4-(2-phenylethyl)piperazine

C13H20N2O2S — CID 6467387

IUPAC1-methylsulfonyl-4-(2-phenylethyl)piperazine
SMILESCS(=O)(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C13H20N2O2S/c1-18(16,17)15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyDAEIBELHHAUOIH-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.81
Rot. Bonds4

About 1-methylsulfonyl-4-(2-phenylethyl)piperazine

1-methylsulfonyl-4-(2-phenylethyl)piperazine (PubChem CID 6467387) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(2-phenylethyl)piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-(2-phenylethyl)piperazine
PubChem CID6467387
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-methylsulfonyl-4-(2-phenylethyl)piperazine
SMILESCS(=O)(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C13H20N2O2S/c1-18(16,17)15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyDAEIBELHHAUOIH-UHFFFAOYSA-N
XLogP0.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(2-phenylethyl)piperazine?
The IUPAC name of 1-methylsulfonyl-4-(2-phenylethyl)piperazine (CID 6467387) is 1-methylsulfonyl-4-(2-phenylethyl)piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-(2-phenylethyl)piperazine?
The canonical SMILES for 1-methylsulfonyl-4-(2-phenylethyl)piperazine is CS(=O)(=O)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-(2-phenylethyl)piperazine?
The InChIKey is DAEIBELHHAUOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-18(16,17)15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(2-phenylethyl)piperazine?
1-methylsulfonyl-4-(2-phenylethyl)piperazine has a molecular weight of 268.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(2-phenylethyl)piperazine is sourced from PubChem (CID 6467387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).