(2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one

C21H23NO3S — CID 139120945

IUPAC(2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESC=C[C@@H]1CC(=O)C[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO3S/c1-3-18-14-20(23)15-19(13-17-7-5-4-6-8-17)22(18)26(24,25)21-11-9-16(2)10-12-21/h3-12,18-19H,1,13-15H2,2H3/t18-,19+/m1/s1
InChIKeyUYNQTWFCLCOQTC-MOPGFXCFSA-N
MW369.49 g/mol
LogP3.51
Rot. Bonds5

About (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one

(2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 139120945) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
PubChem CID139120945
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESC=C[C@@H]1CC(=O)C[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO3S/c1-3-18-14-20(23)15-19(13-17-7-5-4-6-8-17)22(18)26(24,25)21-11-9-16(2)10-12-21/h3-12,18-19H,1,13-15H2,2H3/t18-,19+/m1/s1
InChIKeyUYNQTWFCLCOQTC-MOPGFXCFSA-N
XLogP3.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one (CID 139120945) is (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one is C=C[C@@H]1CC(=O)C[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is UYNQTWFCLCOQTC-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-3-18-14-20(23)15-19(13-17-7-5-4-6-8-17)22(18)26(24,25)21-11-9-16(2)10-12-21/h3-12,18-19H,1,13-15H2,2H3/t18-,19+/m1/s1.
What are the key properties of (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
(2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one has a molecular weight of 369.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-benzyl-6-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 139120945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).