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

C14H21NO2S — CID 117422375

IUPAC4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
SMILESCc1cc(CC2CCNCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C14H21NO2S/c1-11-9-13(3-4-14(11)18(2,16)17)10-12-5-7-15-8-6-12/h3-4,9,12,15H,5-8,10H2,1-2H3
InChIKeyIGUPBFJIBUKVGG-UHFFFAOYSA-N
MW267.39 g/mol
LogP1.94
Rot. Bonds3

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

4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine (PubChem CID 117422375) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
PubChem CID117422375
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
SMILESCc1cc(CC2CCNCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C14H21NO2S/c1-11-9-13(3-4-14(11)18(2,16)17)10-12-5-7-15-8-6-12/h3-4,9,12,15H,5-8,10H2,1-2H3
InChIKeyIGUPBFJIBUKVGG-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
CID 117422361
4-[(3-methylsulfonylphenyl)methyl]piperidine
CID 84804489
4-[(4-methylsulfonylphenyl)methyl]piperidine;hydrochloride
CID 22676590
4-[(3-chloro-4,5-dimethylphenyl)methyl]piperidine
CID 84798985
4-(chloromethyl)-2-methyl-1-methylsulfonylbenzene
CID 153283435
N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 14130184
2-methoxy-5-(piperidin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 18539168
4-[[3-fluoro-4-(oxetan-3-ylsulfonyl)phenyl]methyl]piperidine
CID 117498748
4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine
CID 117467494
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine
CID 23294446
4-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]piperidine
CID 84798690
5-(piperidin-4-ylmethyl)-2H-benzotriazole
CID 84784846

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine (CID 117422375) is 4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine is Cc1cc(CC2CCNCC2)ccc1S(C)(=O)=O.
What is the InChIKey of 4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is IGUPBFJIBUKVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-9-13(3-4-14(11)18(2,16)17)10-12-5-7-15-8-6-12/h3-4,9,12,15H,5-8,10H2,1-2H3.
What are the key properties of 4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine?
4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 267.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 117422375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).