3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine

C14H22N2O2S — CID 64831695

IUPAC3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine
SMILESCC1(c2ccccc2)CN(CCS(C)(=O)=O)CCN1
InChIInChI=1S/C14H22N2O2S/c1-14(13-6-4-3-5-7-13)12-16(9-8-15-14)10-11-19(2,17)18/h3-7,15H,8-12H2,1-2H3
InChIKeyCNQGJLBVXJFFEC-UHFFFAOYSA-N
MW282.41 g/mol
LogP0.85
Rot. Bonds4

About 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine

3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine (PubChem CID 64831695) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine.

Molecular Properties

Compound Name3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine
PubChem CID64831695
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine
SMILESCC1(c2ccccc2)CN(CCS(C)(=O)=O)CCN1
InChIInChI=1S/C14H22N2O2S/c1-14(13-6-4-3-5-7-13)12-16(9-8-15-14)10-11-19(2,17)18/h3-7,15H,8-12H2,1-2H3
InChIKeyCNQGJLBVXJFFEC-UHFFFAOYSA-N
XLogP0.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine?
The IUPAC name of 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine (CID 64831695) is 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine.
What is the SMILES notation for 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine?
The canonical SMILES for 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine is CC1(c2ccccc2)CN(CCS(C)(=O)=O)CCN1.
What is the InChIKey of 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine?
The InChIKey is CNQGJLBVXJFFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(13-6-4-3-5-7-13)12-16(9-8-15-14)10-11-19(2,17)18/h3-7,15H,8-12H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine?
3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine has a molecular weight of 282.41 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylsulfonylethyl)-3-phenylpiperazine is sourced from PubChem (CID 64831695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).