4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine

C20H25NO2S — CID 71699219

IUPAC4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine
SMILESCc1cccc(CS(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H25NO2S/c1-17-6-5-9-20(14-17)16-24(22,23)21-12-10-19(11-13-21)15-18-7-3-2-4-8-18/h2-9,14,19H,10-13,15-16H2,1H3
InChIKeyWMRISRKFHMHGCU-UHFFFAOYSA-N
MW343.49 g/mol
LogP3.78
Rot. Bonds5

About 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine

4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine (PubChem CID 71699219) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine
PubChem CID71699219
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine
SMILESCc1cccc(CS(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H25NO2S/c1-17-6-5-9-20(14-17)16-24(22,23)21-12-10-19(11-13-21)15-18-7-3-2-4-8-18/h2-9,14,19H,10-13,15-16H2,1H3
InChIKeyWMRISRKFHMHGCU-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Phenylmethanesulfonyl-piperidine
CID 273955
[2-(3-Ethylphenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479859
[2-(3,5-Dimethylphenyl)-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479868
Methyl[2-(3-methylphenyl)-4-(4-phenylpiperidyl)butyl](phenylsulfonyl)amine
CID 479883
4-Benzyl-1-(3-iodobenzylsulfonyl)piperidine
CID 71699218
1-(Benzenesulfonyl)-4-benzylpiperidine
CID 727417
[2-Cyclohexyl-4-(4-phenylpiperidyl)butyl]methyl(phenylsulfonyl)amine
CID 479874
3-[(3-Phenylprop-2-ynyl)piperidyl]propanesulfonic acid
CID 4642982
1-(Biphenyl-4-sulfonyl)-piperidine
CID 762677
4-Benzyl-1-(benzylsulfonyl)piperidine
CID 669284
1-(4-Methyl-cyclohexyl)-4-phenylmethanesulfonyl-piperazine
CID 1151775
4-Benzyl-1-(2-phenylethenesulfonyl)piperidine
CID 2475510

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine?
The IUPAC name of 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine (CID 71699219) is 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine is Cc1cccc(CS(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine?
The InChIKey is WMRISRKFHMHGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-17-6-5-9-20(14-17)16-24(22,23)21-12-10-19(11-13-21)15-18-7-3-2-4-8-18/h2-9,14,19H,10-13,15-16H2,1H3.
What are the key properties of 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine?
4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine has a molecular weight of 343.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(3-methylphenyl)methylsulfonyl]piperidine is sourced from PubChem (CID 71699219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).