3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one

C16H15NO3S — CID 3796451

IUPAC3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C16H15NO3S/c1-4-10-17-13(3)11-12(2)15(16(17)18)21(19,20)14-8-6-5-7-9-14/h1,5-9,11H,10H2,2-3H3
InChIKeyLCEJCGXGBVTNLH-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.93
Rot. Bonds3

About 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one

3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one (PubChem CID 3796451) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one
PubChem CID3796451
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C16H15NO3S/c1-4-10-17-13(3)11-12(2)15(16(17)18)21(19,20)14-8-6-5-7-9-14/h1,5-9,11H,10H2,2-3H3
InChIKeyLCEJCGXGBVTNLH-UHFFFAOYSA-N
XLogP1.93
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one (CID 3796451) is 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one is C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one?
The InChIKey is LCEJCGXGBVTNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-4-10-17-13(3)11-12(2)15(16(17)18)21(19,20)14-8-6-5-7-9-14/h1,5-9,11H,10H2,2-3H3.
What are the key properties of 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one?
3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one has a molecular weight of 301.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4,6-dimethyl-1-prop-2-ynylpyridin-2-one is sourced from PubChem (CID 3796451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).