1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine

C21H28N2O2S — CID 110393933

IUPAC1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
SMILESCc1ccccc1CS(=O)(=O)N1CC(C)N(Cc2ccccc2)C(C)C1
InChIInChI=1S/C21H28N2O2S/c1-17-9-7-8-12-21(17)16-26(24,25)22-13-18(2)23(19(3)14-22)15-20-10-5-4-6-11-20/h4-12,18-19H,13-16H2,1-3H3
InChIKeyICYFEMOQABOVJA-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.42
Rot. Bonds5

About 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine

1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine (PubChem CID 110393933) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
PubChem CID110393933
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
SMILESCc1ccccc1CS(=O)(=O)N1CC(C)N(Cc2ccccc2)C(C)C1
InChIInChI=1S/C21H28N2O2S/c1-17-9-7-8-12-21(17)16-26(24,25)22-13-18(2)23(19(3)14-22)15-20-10-5-4-6-11-20/h4-12,18-19H,13-16H2,1-3H3
InChIKeyICYFEMOQABOVJA-UHFFFAOYSA-N
XLogP3.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 110290431
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
CID 110393938
1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110413068
2-methyl-4-[(2-methylphenyl)methylsulfonyl]-1-phenylpiperazine
CID 110658075
1-benzyl-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110657731
3-[(2-methylphenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
CID 166248639
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
CID 110657740
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
4-benzylsulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110602284
2,6-dimethyl-4-(2-methylphenyl)sulfonyl-1-(2-phenylethyl)piperazine
CID 110658390
1-benzyl-2,4,6-trimethylpiperazine;ethane
CID 145145850

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine (CID 110393933) is 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine is Cc1ccccc1CS(=O)(=O)N1CC(C)N(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine?
The InChIKey is ICYFEMOQABOVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-17-9-7-8-12-21(17)16-26(24,25)22-13-18(2)23(19(3)14-22)15-20-10-5-4-6-11-20/h4-12,18-19H,13-16H2,1-3H3.
What are the key properties of 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine?
1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine has a molecular weight of 372.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 110393933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).