4-methylidene-1-(4-methylphenyl)sulfonylpiperidine

C13H17NO2S — CID 4172044

IUPAC4-methylidene-1-(4-methylphenyl)sulfonylpiperidine
SMILESC=C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C13H17NO2S/c1-11-3-5-13(6-4-11)17(15,16)14-9-7-12(2)8-10-14/h3-6H,2,7-10H2,1H3
InChIKeyOTTVISVABNFEDJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.34
Rot. Bonds2

About 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine

4-methylidene-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 4172044) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-methylidene-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID4172044
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-methylidene-1-(4-methylphenyl)sulfonylpiperidine
SMILESC=C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C13H17NO2S/c1-11-3-5-13(6-4-11)17(15,16)14-9-7-12(2)8-10-14/h3-6H,2,7-10H2,1H3
InChIKeyOTTVISVABNFEDJ-UHFFFAOYSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine (CID 4172044) is 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine is C=C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is OTTVISVABNFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-11-3-5-13(6-4-11)17(15,16)14-9-7-12(2)8-10-14/h3-6H,2,7-10H2,1H3.
What are the key properties of 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine?
4-methylidene-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 251.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 4172044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).