3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one

C20H17Cl2NO3S — CID 1487018

IUPAC3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one
SMILESCc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17Cl2NO3S/c1-13-10-14(2)23(12-15-8-9-17(21)18(22)11-15)20(24)19(13)27(25,26)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyHELKTKKWHUHRBQ-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.65
Rot. Bonds4

About 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one

3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one (PubChem CID 1487018) has the molecular formula C20H17Cl2NO3S and a molecular weight of 422.33 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one
PubChem CID1487018
Molecular FormulaC20H17Cl2NO3S
Molecular Weight422.33 g/mol
Exact Mass421.03
IUPAC Name3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one
SMILESCc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17Cl2NO3S/c1-13-10-14(2)23(12-15-8-9-17(21)18(22)11-15)20(24)19(13)27(25,26)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyHELKTKKWHUHRBQ-UHFFFAOYSA-N
XLogP4.65
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one (CID 1487018) is 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one is Cc1cc(C)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one?
The InChIKey is HELKTKKWHUHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S/c1-13-10-14(2)23(12-15-8-9-17(21)18(22)11-15)20(24)19(13)27(25,26)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one?
3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one has a molecular weight of 422.33 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(3,4-dichlorophenyl)methyl]-4,6-dimethylpyridin-2-one is sourced from PubChem (CID 1487018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).