2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine

C14H21NO2S — CID 117422361

IUPAC2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
SMILESCc1cc(CC2CCCCN2)ccc1S(C)(=O)=O
InChIInChI=1S/C14H21NO2S/c1-11-9-12(6-7-14(11)18(2,16)17)10-13-5-3-4-8-15-13/h6-7,9,13,15H,3-5,8,10H2,1-2H3
InChIKeyDWMWJQNGGZPQSA-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.08
Rot. Bonds3

About 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine

2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine (PubChem CID 117422361) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
PubChem CID117422361
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
SMILESCc1cc(CC2CCCCN2)ccc1S(C)(=O)=O
InChIInChI=1S/C14H21NO2S/c1-11-9-12(6-7-14(11)18(2,16)17)10-13-5-3-4-8-15-13/h6-7,9,13,15H,3-5,8,10H2,1-2H3
InChIKeyDWMWJQNGGZPQSA-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine
CID 117431316
4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
CID 117422375
2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine
CID 117464516
(2R)-2-[(4-methylphenyl)methyl]piperidine
CID 7048103
2-[(3,4,5-trimethylphenyl)methyl]pyrrolidine
CID 117292011
2-[(2-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117455719
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperidine
CID 117360963
2-[(2-methyl-1-benzofuran-5-yl)methyl]piperidine
CID 117331068
2,3-dimethyl-5-(piperidin-2-ylmethyl)benzonitrile
CID 117329251
(2S)-2-(naphthalen-2-ylmethyl)piperidine
CID 94603397
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine (CID 117422361) is 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine is Cc1cc(CC2CCCCN2)ccc1S(C)(=O)=O.
What is the InChIKey of 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is DWMWJQNGGZPQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-9-12(6-7-14(11)18(2,16)17)10-13-5-3-4-8-15-13/h6-7,9,13,15H,3-5,8,10H2,1-2H3.
What are the key properties of 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine?
2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 267.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 117422361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).