1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one

C23H23NO4S — CID 66668194

IUPAC1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
SMILESCc1ccccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H23NO4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)29(3,27)28)14-22(25)18-10-13-23(26)24(2)15-18/h4-13,15,21H,14H2,1-3H3
InChIKeyDHYZHYLWOPQCTN-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.50
Rot. Bonds6

About 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one

1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one (PubChem CID 66668194) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
PubChem CID66668194
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
SMILESCc1ccccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H23NO4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)29(3,27)28)14-22(25)18-10-13-23(26)24(2)15-18/h4-13,15,21H,14H2,1-3H3
InChIKeyDHYZHYLWOPQCTN-UHFFFAOYSA-N
XLogP3.50
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(Z)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 86661222
4-[(1R)-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]benzonitrile
CID 67015760
3-[[4-[3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67015647
methyl 2-[[4-[3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]benzoyl]amino]acetate
CID 67015532
4-[3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 66668286
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one
CID 87097902
5-[3-(4-bromophenyl)-3-(2-fluorophenyl)propanoyl]-1-methylpyridin-2-one
CID 66669163
5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one
CID 66666839
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
3-[5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-2-oxo-1-pyridinyl]propanamide
CID 66666412
2-[(2R)-2,3-dihydroxypropyl]-4-[3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]benzamide
CID 140573968
5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one
CID 66668206

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one?
The IUPAC name of 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one (CID 66668194) is 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one?
The canonical SMILES for 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one is Cc1ccccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one?
The InChIKey is DHYZHYLWOPQCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)29(3,27)28)14-22(25)18-10-13-23(26)24(2)15-18/h4-13,15,21H,14H2,1-3H3.
What are the key properties of 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one?
1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one has a molecular weight of 409.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one is sourced from PubChem (CID 66668194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).