1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine

C18H22N2O2S — CID 171998032

IUPAC1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
SMILESCc1cccc(N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C18H22N2O2S/c1-15-4-3-5-17(14-15)20-12-10-19(11-13-20)16-6-8-18(9-7-16)23(2,21)22/h3-9,14H,10-13H2,1-2H3
InChIKeyONRALWJODOBPAK-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.73
Rot. Bonds3

About 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine

1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine (PubChem CID 171998032) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
PubChem CID171998032
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
SMILESCc1cccc(N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C18H22N2O2S/c1-15-4-3-5-17(14-15)20-12-10-19(11-13-20)16-6-8-18(9-7-16)23(2,21)22/h3-9,14H,10-13H2,1-2H3
InChIKeyONRALWJODOBPAK-UHFFFAOYSA-N
XLogP2.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
1-(2,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 163357220
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
CID 46462236
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779
N-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 112722053
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
1-[4-[4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 22695534
4-(3-methylsulfonylphenyl)piperazine-1-sulfonyl chloride
CID 75409784
1-(2,3-dichlorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171690872
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
1-[4-(3-methylphenyl)piperazin-1-yl]-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone
CID 30942475

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine?
The IUPAC name of 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine (CID 171998032) is 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine.
What is the SMILES notation for 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine?
The canonical SMILES for 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine is Cc1cccc(N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine?
The InChIKey is ONRALWJODOBPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-15-4-3-5-17(14-15)20-12-10-19(11-13-20)16-6-8-18(9-7-16)23(2,21)22/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine?
1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine has a molecular weight of 330.45 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine is sourced from PubChem (CID 171998032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).