1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone

C16H19NO3S — CID 25149966

IUPAC1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)CC=C1C(C)=O
InChIInChI=1S/C16H19NO3S/c1-4-14-11-17(10-9-16(14)13(3)18)21(19,20)15-7-5-12(2)6-8-15/h4-9,14H,1,10-11H2,2-3H3
InChIKeyUNNUURWCJGUGKB-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.32
Rot. Bonds4

About 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone

1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone (PubChem CID 25149966) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
PubChem CID25149966
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)CC=C1C(C)=O
InChIInChI=1S/C16H19NO3S/c1-4-14-11-17(10-9-16(14)13(3)18)21(19,20)15-7-5-12(2)6-8-15/h4-9,14H,1,10-11H2,2-3H3
InChIKeyUNNUURWCJGUGKB-UHFFFAOYSA-N
XLogP2.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 102197856
(5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 102197851
methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate
CID 135074084
(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
CID 177431926
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
CID 177402048
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
The IUPAC name of 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone (CID 25149966) is 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
The canonical SMILES for 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone is C=CC1CN(S(=O)(=O)c2ccc(C)cc2)CC=C1C(C)=O.
What is the InChIKey of 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
The InChIKey is UNNUURWCJGUGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-14-11-17(10-9-16(14)13(3)18)21(19,20)15-7-5-12(2)6-8-15/h4-9,14H,1,10-11H2,2-3H3.
What are the key properties of 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone has a molecular weight of 305.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone is sourced from PubChem (CID 25149966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).