1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine

C20H25ClN2O2S — CID 110393938

IUPAC1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
SMILESCC1CN(S(=O)(=O)Cc2ccc(Cl)cc2)CC(C)N1Cc1ccccc1
InChIInChI=1S/C20H25ClN2O2S/c1-16-12-22(26(24,25)15-19-8-10-20(21)11-9-19)13-17(2)23(16)14-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3
InChIKeyFKPCCIUUASAFAT-UHFFFAOYSA-N
MW392.95 g/mol
LogP3.76
Rot. Bonds5

About 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine

1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine (PubChem CID 110393938) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
PubChem CID110393938
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
SMILESCC1CN(S(=O)(=O)Cc2ccc(Cl)cc2)CC(C)N1Cc1ccccc1
InChIInChI=1S/C20H25ClN2O2S/c1-16-12-22(26(24,25)15-19-8-10-20(21)11-9-19)13-17(2)23(16)14-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3
InChIKeyFKPCCIUUASAFAT-UHFFFAOYSA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110393933
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
4-benzylsulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110602284
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
4-benzylsulfonyl-2-methyl-1-phenylpiperazine
CID 110658074
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
1-benzyl-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110657731
1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
CID 110657740
1-benzyl-2,4,6-trimethylpiperazine;ethane
CID 145145850
4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259778
1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole
CID 110751917
1-[(4-chlorophenyl)methylsulfonyl]-3-(furan-2-ylmethylsulfonyl)azetidine
CID 90594792

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine?
The IUPAC name of 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine (CID 110393938) is 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine.
What is the SMILES notation for 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine?
The canonical SMILES for 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine is CC1CN(S(=O)(=O)Cc2ccc(Cl)cc2)CC(C)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine?
The InChIKey is FKPCCIUUASAFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-16-12-22(26(24,25)15-19-8-10-20(21)11-9-19)13-17(2)23(16)14-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine?
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine has a molecular weight of 392.95 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine is sourced from PubChem (CID 110393938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).