(E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one

C18H23NO3S — CID 16655245

IUPAC(E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one
SMILESCCC/C=C/C(=O)C1=CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO3S/c1-3-4-5-9-18(20)17-8-6-7-14-19(17)23(21,22)16-12-10-15(2)11-13-16/h5,8-13H,3-4,6-7,14H2,1-2H3/b9-5+
InChIKeyIQDVFAUITMMLHE-WEVVVXLNSA-N
MW333.45 g/mol
LogP3.59
Rot. Bonds6

About (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one

(E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one (PubChem CID 16655245) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one
PubChem CID16655245
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one
SMILESCCC/C=C/C(=O)C1=CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO3S/c1-3-4-5-9-18(20)17-8-6-7-14-19(17)23(21,22)16-12-10-15(2)11-13-16/h5,8-13H,3-4,6-7,14H2,1-2H3/b9-5+
InChIKeyIQDVFAUITMMLHE-WEVVVXLNSA-N
XLogP3.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
5-Methyl-1-((4-methylphenyl)sulfonyl)-1,6-dihydro-3(2H)-pyridinone
CID 677384
N,N-Diethyl-2-[6-methyl-3-(4-methylbenzenesulfonamido)-2-oxo-1,2-dihydropyridin-1-YL]acetamide
CID 53161491
1-(4-Methylbenzenesulfonyl)piperidin-3-one
CID 11010489
N-[(1E,3Z)-6,6-dimethyl-5-oxo-1-phenylhepta-1,3-dien-4-yl]-4-methylbenzenesulfonamide
CID 5469264
N,4-Dimethyl-N-(2-oxopropyl)benzenesulfonamide
CID 593183
N,N-dimethyl-2-[6-methyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 53161459
N-Methyl-2-[6-methyl-3-(4-methylbenzenesulfonamido)-2-oxo-1,2-dihydropyridin-1-YL]-N-propylacetamide
CID 53161484
N-(4-Methylbenzenesulfonyl)-2-methylazetidin-3-one
CID 544745
N-benzyl-4-methyl-N-(6-oxocyclohexen-1-yl)benzenesulfonamide
CID 12604667
5-(Tert-butyl)-4-methyl-1-tosyl-1,6-dihydropyridin-3(2H)-one
CID 71270310
n-[5-(Dimethylamino)-2,3-dimethyl-4-oxo-2,5-cyclohexadien-1-ylidene]-4-methylbenzenesulfonamide
CID 5415564

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one (CID 16655245) is (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one is CCC/C=C/C(=O)C1=CCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one?
The InChIKey is IQDVFAUITMMLHE-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-3-4-5-9-18(20)17-8-6-7-14-19(17)23(21,22)16-12-10-15(2)11-13-16/h5,8-13H,3-4,6-7,14H2,1-2H3/b9-5+.
What are the key properties of (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one?
(E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one has a molecular weight of 333.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]hex-2-en-1-one is sourced from PubChem (CID 16655245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).