3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one

C12H16N2O3S — CID 110657603

IUPAC3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one
SMILESCc1cccc(C2C(=O)NCCN2S(C)(=O)=O)c1
InChIInChI=1S/C12H16N2O3S/c1-9-4-3-5-10(8-9)11-12(15)13-6-7-14(11)18(2,16)17/h3-5,8,11H,6-7H2,1-2H3,(H,13,15)
InChIKeyMCUDIMTUJGAINZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.43
Rot. Bonds2

About 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one

3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one (PubChem CID 110657603) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one
PubChem CID110657603
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one
SMILESCc1cccc(C2C(=O)NCCN2S(C)(=O)=O)c1
InChIInChI=1S/C12H16N2O3S/c1-9-4-3-5-10(8-9)11-12(15)13-6-7-14(11)18(2,16)17/h3-5,8,11H,6-7H2,1-2H3,(H,13,15)
InChIKeyMCUDIMTUJGAINZ-UHFFFAOYSA-N
XLogP0.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one?
The IUPAC name of 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one (CID 110657603) is 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one.
What is the SMILES notation for 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one?
The canonical SMILES for 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one is Cc1cccc(C2C(=O)NCCN2S(C)(=O)=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one?
The InChIKey is MCUDIMTUJGAINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9-4-3-5-10(8-9)11-12(15)13-6-7-14(11)18(2,16)17/h3-5,8,11H,6-7H2,1-2H3,(H,13,15).
What are the key properties of 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one?
3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one has a molecular weight of 268.34 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-4-methylsulfonylpiperazin-2-one is sourced from PubChem (CID 110657603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).