4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine

C17H27NO2S — CID 58974928

IUPAC4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
SMILESCC(C)(C)C1CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)15-9-11-18(12-10-15)13-14-5-7-16(8-6-14)21(4,19)20/h5-8,15H,9-13H2,1-4H3
InChIKeyYZJGQGSWUAZXCO-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.35
Rot. Bonds3

About 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine

4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine (PubChem CID 58974928) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
PubChem CID58974928
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
SMILESCC(C)(C)C1CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)15-9-11-18(12-10-15)13-14-5-7-16(8-6-14)21(4,19)20/h5-8,15H,9-13H2,1-4H3
InChIKeyYZJGQGSWUAZXCO-UHFFFAOYSA-N
XLogP3.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
CID 161262735
(3R)-3-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 99943201
5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pentanamide
CID 174927371
3,3-dimethyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-amine
CID 120781709
(3R)-N,N-dimethyl-1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11631823
N-methyl-1-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62513794
3-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 62091793
4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid
CID 94830309
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 166564880
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 70680969

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine (CID 58974928) is 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine is CC(C)(C)C1CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is YZJGQGSWUAZXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-17(2,3)15-9-11-18(12-10-15)13-14-5-7-16(8-6-14)21(4,19)20/h5-8,15H,9-13H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine?
4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 309.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 58974928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).