1-benzyl-4-(3-methylsulfonylphenyl)piperazine

C18H22N2O2S — CID 45380179

IUPAC1-benzyl-4-(3-methylsulfonylphenyl)piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H22N2O2S/c1-23(21,22)18-9-5-8-17(14-18)20-12-10-19(11-13-20)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3
InChIKeyDABGEKAEKHHGFN-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.41
Rot. Bonds4

About 1-benzyl-4-(3-methylsulfonylphenyl)piperazine

1-benzyl-4-(3-methylsulfonylphenyl)piperazine (PubChem CID 45380179) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-benzyl-4-(3-methylsulfonylphenyl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(3-methylsulfonylphenyl)piperazine
PubChem CID45380179
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-benzyl-4-(3-methylsulfonylphenyl)piperazine
SMILESCS(=O)(=O)c1cccc(N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H22N2O2S/c1-23(21,22)18-9-5-8-17(14-18)20-12-10-19(11-13-20)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3
InChIKeyDABGEKAEKHHGFN-UHFFFAOYSA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-4-(3-methylsulfonylphenyl)piperazine 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-benzyl-4-(3-methylsulfonylphenyl)piperazine?
The IUPAC name of 1-benzyl-4-(3-methylsulfonylphenyl)piperazine (CID 45380179) is 1-benzyl-4-(3-methylsulfonylphenyl)piperazine.
What is the SMILES notation for 1-benzyl-4-(3-methylsulfonylphenyl)piperazine?
The canonical SMILES for 1-benzyl-4-(3-methylsulfonylphenyl)piperazine is CS(=O)(=O)c1cccc(N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-4-(3-methylsulfonylphenyl)piperazine?
The InChIKey is DABGEKAEKHHGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-23(21,22)18-9-5-8-17(14-18)20-12-10-19(11-13-20)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 1-benzyl-4-(3-methylsulfonylphenyl)piperazine?
1-benzyl-4-(3-methylsulfonylphenyl)piperazine has a molecular weight of 330.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-methylsulfonylphenyl)piperazine is sourced from PubChem (CID 45380179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).