5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine

C16H21NO2S — CID 11109078

IUPAC5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
SMILESC=CCC1CCC(=C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S/c1-4-5-15-9-6-14(3)12-17(15)20(18,19)16-10-7-13(2)8-11-16/h4,7-8,10-11,15H,1,3,5-6,9,12H2,2H3
InChIKeyJTMXVAHMYSYUBT-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.28
Rot. Bonds4

About 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine

5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine (PubChem CID 11109078) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine.

Molecular Properties

Compound Name5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
PubChem CID11109078
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
SMILESC=CCC1CCC(=C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S/c1-4-5-15-9-6-14(3)12-17(15)20(18,19)16-10-7-13(2)8-11-16/h4,7-8,10-11,15H,1,3,5-6,9,12H2,2H3
InChIKeyJTMXVAHMYSYUBT-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine
CID 102456735
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
2,2,6,6-tetramethyl-1-[[(2S,4S)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-2-yl]methoxy]piperidine
CID 54763240
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
2-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 134965346
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine?
The IUPAC name of 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine (CID 11109078) is 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine.
What is the SMILES notation for 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine?
The canonical SMILES for 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine is C=CCC1CCC(=C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine?
The InChIKey is JTMXVAHMYSYUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-5-15-9-6-14(3)12-17(15)20(18,19)16-10-7-13(2)8-11-16/h4,7-8,10-11,15H,1,3,5-6,9,12H2,2H3.
What are the key properties of 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine?
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine has a molecular weight of 291.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine is sourced from PubChem (CID 11109078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).