4-[(3-methylsulfonylphenyl)methyl]piperidine

C13H19NO2S — CID 84804489

IUPAC4-[(3-methylsulfonylphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1cccc(CC2CCNCC2)c1
InChIInChI=1S/C13H19NO2S/c1-17(15,16)13-4-2-3-12(10-13)9-11-5-7-14-8-6-11/h2-4,10-11,14H,5-9H2,1H3
InChIKeyNBSFKYUYLSWCIL-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.63
Rot. Bonds3

About 4-[(3-methylsulfonylphenyl)methyl]piperidine

4-[(3-methylsulfonylphenyl)methyl]piperidine (PubChem CID 84804489) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[(3-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[(3-methylsulfonylphenyl)methyl]piperidine
PubChem CID84804489
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-[(3-methylsulfonylphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1cccc(CC2CCNCC2)c1
InChIInChI=1S/C13H19NO2S/c1-17(15,16)13-4-2-3-12(10-13)9-11-5-7-14-8-6-11/h2-4,10-11,14H,5-9H2,1H3
InChIKeyNBSFKYUYLSWCIL-UHFFFAOYSA-N
XLogP1.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methylsulfonylphenyl)methyl]piperidine;hydrochloride
CID 22676590
4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
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CID 22456694
3-(azepan-4-ylmethyl)-N,N-dimethylaniline
CID 84696125
4-[[3-(2-methoxypropyl)phenyl]methyl]piperidine
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3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
4-[(4-cyclopropyl-3-methoxyphenyl)methyl]piperidine
CID 117366089
N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 14130184
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040
2-(3-methylsulfonylphenyl)ethanol
CID 68870168

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 4-[(3-methylsulfonylphenyl)methyl]piperidine (CID 84804489) is 4-[(3-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 4-[(3-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 4-[(3-methylsulfonylphenyl)methyl]piperidine is CS(=O)(=O)c1cccc(CC2CCNCC2)c1.
What is the InChIKey of 4-[(3-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is NBSFKYUYLSWCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-17(15,16)13-4-2-3-12(10-13)9-11-5-7-14-8-6-11/h2-4,10-11,14H,5-9H2,1H3.
What are the key properties of 4-[(3-methylsulfonylphenyl)methyl]piperidine?
4-[(3-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 253.37 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 84804489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).