2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine

C21H28N2O2S — CID 110658254

IUPAC2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine
SMILESCc1ccc(CS(=O)(=O)N2CCN(CCc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C21H28N2O2S/c1-18-8-10-21(11-9-18)17-26(24,25)23-15-14-22(19(2)16-23)13-12-20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3
InChIKeySQSCOCYFEVFXAP-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.07
Rot. Bonds6

About 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine

2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine (PubChem CID 110658254) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine.

Molecular Properties

Compound Name2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine
PubChem CID110658254
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine
SMILESCc1ccc(CS(=O)(=O)N2CCN(CCc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C21H28N2O2S/c1-18-8-10-21(11-9-18)17-26(24,25)23-15-14-22(19(2)16-23)13-12-20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3
InChIKeySQSCOCYFEVFXAP-UHFFFAOYSA-N
XLogP3.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
4-benzylsulfonyl-2-methyl-1-phenylpiperazine
CID 110658074
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
4-benzylsulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110602284
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
1-benzylsulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8694199
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
CID 110393938
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110658199
2-methyl-4-[(4-methylphenyl)methylsulfonyl]-6-phenylmorpholine
CID 110369031

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine?
The IUPAC name of 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine (CID 110658254) is 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine.
What is the SMILES notation for 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine?
The canonical SMILES for 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine is Cc1ccc(CS(=O)(=O)N2CCN(CCc3ccccc3)C(C)C2)cc1.
What is the InChIKey of 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine?
The InChIKey is SQSCOCYFEVFXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-18-8-10-21(11-9-18)17-26(24,25)23-15-14-22(19(2)16-23)13-12-20-6-4-3-5-7-20/h3-11,19H,12-17H2,1-2H3.
What are the key properties of 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine?
2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine has a molecular weight of 372.53 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methylphenyl)methylsulfonyl]-1-(2-phenylethyl)piperazine is sourced from PubChem (CID 110658254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).