4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one

C16H19NO3S — CID 56814514

IUPAC4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one
SMILESCc1ccc(C)c(CS(=O)(=O)Cc2ccn(C)c(=O)c2)c1
InChIInChI=1S/C16H19NO3S/c1-12-4-5-13(2)15(8-12)11-21(19,20)10-14-6-7-17(3)16(18)9-14/h4-9H,10-11H2,1-3H3
InChIKeyXZDXRCABCVYHIX-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.12
Rot. Bonds4

About 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one

4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one (PubChem CID 56814514) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one
PubChem CID56814514
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one
SMILESCc1ccc(C)c(CS(=O)(=O)Cc2ccn(C)c(=O)c2)c1
InChIInChI=1S/C16H19NO3S/c1-12-4-5-13(2)15(8-12)11-21(19,20)10-14-6-7-17(3)16(18)9-14/h4-9H,10-11H2,1-3H3
InChIKeyXZDXRCABCVYHIX-UHFFFAOYSA-N
XLogP2.12
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-Butyl-5-methylsulfonylphenyl)-1-methylpyridin-2-one
CID 118022247
1-Methyl-4-[(3-methylphenyl)methylsulfonylmethyl]pyridin-2-one
CID 75461654
4-(Benzylsulfonylmethyl)-1-methylpyridin-2-one
CID 75461657
4-[(3-Fluorophenyl)methylsulfonylmethyl]-1-methylpyridin-2-one
CID 75461658
(2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one
CID 95181962
1-[4-(2,5-Dimethylphenyl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 138022322
5-[2-[(2,4-Difluorophenyl)methyl]-5-(methylsulfonylmethyl)phenyl]-1-ethyl-3-methylpyridin-2-one
CID 126703997
5-Fluoro-4-(4-methylphenyl)-1-(3-methylsulfonylbutyl)pyridin-2-one
CID 129018678
5-[2-[(E)-1-(2,4-difluorophenyl)but-1-enyl]-5-(ethylsulfinylmethyl)phenyl]-1-methyl-4-propan-2-ylpyridin-2-one
CID 134514553
5-[2-[(2,4-Difluorophenyl)methyl]-6-(ethenylsulfonylmethyl)phenyl]-3-ethyl-1-methylpyridin-2-one
CID 146999329
3-ethyl-5-[2-[(4-fluorophenyl)methyl]-6-[[(E)-prop-1-enyl]sulfonylmethyl]phenyl]-1-methylpyridin-2-one
CID 159589463
3-Ethyl-5-[2-(ethynylsulfonylmethyl)-6-[(4-fluorophenyl)methyl]phenyl]-1-methylpyridin-2-one
CID 160755984

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one (CID 56814514) is 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one is Cc1ccc(C)c(CS(=O)(=O)Cc2ccn(C)c(=O)c2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one?
The InChIKey is XZDXRCABCVYHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-12-4-5-13(2)15(8-12)11-21(19,20)10-14-6-7-17(3)16(18)9-14/h4-9H,10-11H2,1-3H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one?
4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one has a molecular weight of 305.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one is sourced from PubChem (CID 56814514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).