1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine

C13H20N2O2S — CID 717298

IUPAC1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine
SMILESCc1cccc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C13H20N2O2S/c1-12-4-3-5-13(10-12)11-14-6-8-15(9-7-14)18(2,16)17/h3-5,10H,6-9,11H2,1-2H3
InChIKeyUTATWABISHQXKA-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.07
Rot. Bonds3

About 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine

1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine (PubChem CID 717298) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine
PubChem CID717298
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine
SMILESCc1cccc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C13H20N2O2S/c1-12-4-3-5-13(10-12)11-14-6-8-15(9-7-14)18(2,16)17/h3-5,10H,6-9,11H2,1-2H3
InChIKeyUTATWABISHQXKA-UHFFFAOYSA-N
XLogP1.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine (CID 717298) is 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine is Cc1cccc(CN2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is UTATWABISHQXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-12-4-3-5-13(10-12)11-14-6-8-15(9-7-14)18(2,16)17/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine?
1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine has a molecular weight of 268.38 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 717298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).