1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine

C20H26N2O2S — CID 110398775

IUPAC1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine
SMILESCc1ccc(CN2CCN(S(=O)(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O2S/c1-18-7-9-20(10-8-18)17-21-12-14-22(15-13-21)25(23,24)16-11-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3
InChIKeyZRYJQZHCQYCLDF-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.69
Rot. Bonds6

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

1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine (PubChem CID 110398775) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine
PubChem CID110398775
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine
SMILESCc1ccc(CN2CCN(S(=O)(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O2S/c1-18-7-9-20(10-8-18)17-21-12-14-22(15-13-21)25(23,24)16-11-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3
InChIKeyZRYJQZHCQYCLDF-UHFFFAOYSA-N
XLogP2.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
1-pentyl-4-(2-phenylethylsulfonyl)piperazine
CID 113075151
4-methyl-1-[2-(4-methylphenyl)ethylsulfonyl]piperidine
CID 142176904
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
4-methyl-N-[2-[4-(2-phenylethyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 16881195
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
1-(2,6-dichlorophenyl)-4-(2-phenylethylsulfonyl)piperazine
CID 113080466
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
5-methyl-3-[[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 110646440
1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688
methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
CID 110818523
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine (CID 110398775) is 1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine is Cc1ccc(CN2CCN(S(=O)(=O)CCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine?
The InChIKey is ZRYJQZHCQYCLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-18-7-9-20(10-8-18)17-21-12-14-22(15-13-21)25(23,24)16-11-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine?
1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine has a molecular weight of 358.51 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine is sourced from PubChem (CID 110398775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).