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

C17H18ClNO3S — CID 1483840

IUPAC3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one
SMILESC=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccccc2Cl)c1=O
InChIInChI=1S/C17H18ClNO3S/c1-11(2)10-19-13(4)9-12(3)16(17(19)20)23(21,22)15-8-6-5-7-14(15)18/h5-9H,1,10H2,2-4H3
InChIKeyJMIJTHHXKKUXDO-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.53
Rot. Bonds4

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

3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one (PubChem CID 1483840) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one
PubChem CID1483840
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one
SMILESC=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccccc2Cl)c1=O
InChIInChI=1S/C17H18ClNO3S/c1-11(2)10-19-13(4)9-12(3)16(17(19)20)23(21,22)15-8-6-5-7-14(15)18/h5-9H,1,10H2,2-4H3
InChIKeyJMIJTHHXKKUXDO-UHFFFAOYSA-N
XLogP3.53
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.53
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 3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one?
The IUPAC name of 3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one (CID 1483840) is 3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one.
What is the SMILES notation for 3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one?
The canonical SMILES for 3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one is C=C(C)Cn1c(C)cc(C)c(S(=O)(=O)c2ccccc2Cl)c1=O.
What is the InChIKey of 3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one?
The InChIKey is JMIJTHHXKKUXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-11(2)10-19-13(4)9-12(3)16(17(19)20)23(21,22)15-8-6-5-7-14(15)18/h5-9H,1,10H2,2-4H3.
What are the key properties of 3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one?
3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one has a molecular weight of 351.86 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfonyl-4,6-dimethyl-1-(2-methylprop-2-enyl)pyridin-2-one is sourced from PubChem (CID 1483840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).