3-(2-methoxy-4-methylsulfonylphenyl)piperidine

C13H19NO3S — CID 117426853

IUPAC3-(2-methoxy-4-methylsulfonylphenyl)piperidine
SMILESCOc1cc(S(C)(=O)=O)ccc1C1CCCNC1
InChIInChI=1S/C13H19NO3S/c1-17-13-8-11(18(2,15)16)5-6-12(13)10-4-3-7-14-9-10/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyMKXTWNWPLLMQNG-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.57
Rot. Bonds3

About 3-(2-methoxy-4-methylsulfonylphenyl)piperidine

3-(2-methoxy-4-methylsulfonylphenyl)piperidine (PubChem CID 117426853) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(2-methoxy-4-methylsulfonylphenyl)piperidine.

Molecular Properties

Compound Name3-(2-methoxy-4-methylsulfonylphenyl)piperidine
PubChem CID117426853
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-(2-methoxy-4-methylsulfonylphenyl)piperidine
SMILESCOc1cc(S(C)(=O)=O)ccc1C1CCCNC1
InChIInChI=1S/C13H19NO3S/c1-17-13-8-11(18(2,15)16)5-6-12(13)10-4-3-7-14-9-10/h5-6,8,10,14H,3-4,7,9H2,1-2H3
InChIKeyMKXTWNWPLLMQNG-UHFFFAOYSA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine
CID 117463652
(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine
CID 96674039
3-(4-methyl-2-methylsulfonylphenyl)piperidine
CID 117386774
(3R)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713053
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713052
(3S)-3-(2,3-difluoro-4-methoxyphenyl)piperidine
CID 99945848
(3S)-3-(5-chloro-2-methoxyphenyl)piperidine
CID 94259889
4-methoxy-3-piperidin-3-ylphenol
CID 117296244
3-(2,4-dimethoxy-3-methylsulfanylphenyl)piperidine
CID 117422244
3-(2-chloro-4,5-dimethoxyphenyl)piperidine
CID 117392623
3-(2-methylsulfonylphenyl)piperidine
CID 82388241
3-(2,4-dimethoxyphenyl)pyrrolidine;hydrochloride
CID 169498250

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-methylsulfonylphenyl)piperidine?
The IUPAC name of 3-(2-methoxy-4-methylsulfonylphenyl)piperidine (CID 117426853) is 3-(2-methoxy-4-methylsulfonylphenyl)piperidine.
What is the SMILES notation for 3-(2-methoxy-4-methylsulfonylphenyl)piperidine?
The canonical SMILES for 3-(2-methoxy-4-methylsulfonylphenyl)piperidine is COc1cc(S(C)(=O)=O)ccc1C1CCCNC1.
What is the InChIKey of 3-(2-methoxy-4-methylsulfonylphenyl)piperidine?
The InChIKey is MKXTWNWPLLMQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-17-13-8-11(18(2,15)16)5-6-12(13)10-4-3-7-14-9-10/h5-6,8,10,14H,3-4,7,9H2,1-2H3.
What are the key properties of 3-(2-methoxy-4-methylsulfonylphenyl)piperidine?
3-(2-methoxy-4-methylsulfonylphenyl)piperidine has a molecular weight of 269.37 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methylsulfonylphenyl)piperidine is sourced from PubChem (CID 117426853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).