(5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate

C22H21NO5S — CID 2786680

IUPAC(5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate
SMILESCC(=O)c1c(OS(=O)(=O)c2ccc(C)cc2)c(C)c(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H21NO5S/c1-14-10-12-19(13-11-14)29(26,27)28-21-15(2)16(3)23(18-8-6-5-7-9-18)22(25)20(21)17(4)24/h5-13H,1-4H3
InChIKeyVLQWTVBSXQGVAS-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.73
Rot. Bonds5

About (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate

(5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate (PubChem CID 2786680) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate
PubChem CID2786680
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name(5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate
SMILESCC(=O)c1c(OS(=O)(=O)c2ccc(C)cc2)c(C)c(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H21NO5S/c1-14-10-12-19(13-11-14)29(26,27)28-21-15(2)16(3)23(18-8-6-5-7-9-18)22(25)20(21)17(4)24/h5-13H,1-4H3
InChIKeyVLQWTVBSXQGVAS-UHFFFAOYSA-N
XLogP3.73
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
3-acetyl-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one
CID 54687627
3,4-dimethyl-2-phenylisoquinolin-1-one;ethane
CID 165126064
(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate
CID 15032223
5-acetyl-4-hydroxy-6-(4-methylphenyl)-1-phenylpyridin-2-one
CID 54691801
CID 172832432
CID 172832432
(2-benzylsulfanyl-4-oxo-3-phenylquinazolin-6-yl) 4-methylbenzenesulfonate
CID 71472931
[4-acetyl-3-hydroxy-5-(4-methylphenyl)sulfonyloxyphenyl] 4-methylbenzenesulfonate
CID 14275063
2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
CID 23547442
4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
CID 174480719
(1,3,8-trimethyl-2,4,7-trioxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786027
(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 129452524

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate (CID 2786680) is (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate is CC(=O)c1c(OS(=O)(=O)c2ccc(C)cc2)c(C)c(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate?
The InChIKey is VLQWTVBSXQGVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-14-10-12-19(13-11-14)29(26,27)28-21-15(2)16(3)23(18-8-6-5-7-9-18)22(25)20(21)17(4)24/h5-13H,1-4H3.
What are the key properties of (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate?
(5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate has a molecular weight of 411.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2,3-dimethyl-6-oxo-1-phenyl-4-pyridinyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2786680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).