1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine

C19H24N2O2S — CID 133451865

IUPAC1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
SMILESCc1ccc(N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1C
InChIInChI=1S/C19H24N2O2S/c1-15-4-5-18(14-16(15)2)21-12-10-20(11-13-21)17-6-8-19(9-7-17)24(3,22)23/h4-9,14H,10-13H2,1-3H3
InChIKeyXNBUXGFYQSJCNX-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.03
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine

1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine (PubChem CID 133451865) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
PubChem CID133451865
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
SMILESCc1ccc(N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1C
InChIInChI=1S/C19H24N2O2S/c1-15-4-5-18(14-16(15)2)21-12-10-20(11-13-21)17-6-8-19(9-7-17)24(3,22)23/h4-9,14H,10-13H2,1-3H3
InChIKeyXNBUXGFYQSJCNX-UHFFFAOYSA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine (CID 133451865) is 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine is Cc1ccc(N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine?
The InChIKey is XNBUXGFYQSJCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-15-4-5-18(14-16(15)2)21-12-10-20(11-13-21)17-6-8-19(9-7-17)24(3,22)23/h4-9,14H,10-13H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine?
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine has a molecular weight of 344.48 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine is sourced from PubChem (CID 133451865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).