4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one

C18H21NO3S — CID 1483842

IUPAC4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one
SMILESC=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2cccc(C)c2)c1=O
InChIInChI=1S/C18H21NO3S/c1-12(2)11-19-15(5)10-14(4)17(18(19)20)23(21,22)16-8-6-7-13(3)9-16/h6-10H,1,11H2,2-5H3
InChIKeyLGIXJMUHEJXWQK-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.18
Rot. Bonds4

About 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one

4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one (PubChem CID 1483842) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one
PubChem CID1483842
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one
SMILESC=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2cccc(C)c2)c1=O
InChIInChI=1S/C18H21NO3S/c1-12(2)11-19-15(5)10-14(4)17(18(19)20)23(21,22)16-8-6-7-13(3)9-16/h6-10H,1,11H2,2-5H3
InChIKeyLGIXJMUHEJXWQK-UHFFFAOYSA-N
XLogP3.18
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5,6-trimethyl-3-[(4-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 3646198
4,6-Dimethyl-3-(2-methylphenyl)sulfonyl-1-propan-2-ylpyridin-2-one
CID 1483857
4,6-dimethyl-3-[(4-methylphenyl)sulfonyl]-1-(2-methyl-2-propenyl)-2(1H)-pyridinone
CID 1483839
1,4,6-trimethyl-3-[(2-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 1483847
4,6-dimethyl-3-[(2-methylphenyl)sulfonyl]-1-(2-methyl-2-propenyl)-2(1H)-pyridinone
CID 3713712
1-Butyl-4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-pyridinone
CID 3740446
3-[(2,5-dimethylphenyl)sulfonyl]-4,6-dimethyl-2(1H)-pyridinone
CID 1487318
4,6-dimethyl-3-[(4-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 3762987
4,6-dimethyl-3-(phenylsulfonyl)-1-(2-propynyl)-2(1H)-pyridinone
CID 3796451
4,6-dimethyl-3-[(3-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 4584813
4,6-dimethyl-3-{[3-(trifluoromethyl)phenyl]sulfonyl}-2(1H)-pyridinone
CID 1474358
1-isobutyl-4,6-dimethyl-3-[(2-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 1483856

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one (CID 1483842) is 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one is C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2cccc(C)c2)c1=O.
What is the InChIKey of 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one?
The InChIKey is LGIXJMUHEJXWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12(2)11-19-15(5)10-14(4)17(18(19)20)23(21,22)16-8-6-7-13(3)9-16/h6-10H,1,11H2,2-5H3.
What are the key properties of 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one?
4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one has a molecular weight of 331.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(3-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one is sourced from PubChem (CID 1483842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).