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

C18H21NO3S — CID 1483839

IUPAC4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one
SMILESC=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C18H21NO3S/c1-12(2)11-19-15(5)10-14(4)17(18(19)20)23(21,22)16-8-6-13(3)7-9-16/h6-10H,1,11H2,2-5H3
InChIKeyVSOZBRCUSSEVMA-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.18
Rot. Bonds4

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

4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one (PubChem CID 1483839) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one
PubChem CID1483839
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one
SMILESC=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C18H21NO3S/c1-12(2)11-19-15(5)10-14(4)17(18(19)20)23(21,22)16-8-6-13(3)7-9-16/h6-10H,1,11H2,2-5H3
InChIKeyVSOZBRCUSSEVMA-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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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one (CID 1483839) is 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one is C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)cc2)c1=O.
What is the InChIKey of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one?
The InChIKey is VSOZBRCUSSEVMA-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)16-8-6-13(3)7-9-16/h6-10H,1,11H2,2-5H3.
What are the key properties of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one?
4,6-dimethyl-3-(4-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-(4-methylphenyl)sulfonyl-1-(2-methylprop-2-enyl)pyridin-2-one is sourced from PubChem (CID 1483839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).