4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one

C15H17NO3S — CID 3646198

IUPAC4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one
SMILESCc1ccc(S(=O)(=O)c2c(C)c(C)c(C)[nH]c2=O)cc1
InChIInChI=1S/C15H17NO3S/c1-9-5-7-13(8-6-9)20(18,19)14-11(3)10(2)12(4)16-15(14)17/h5-8H,1-4H3,(H,16,17)
InChIKeyMNUKAFKVJABUKN-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.44
Rot. Bonds2

About 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one

4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one (PubChem CID 3646198) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one
PubChem CID3646198
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one
SMILESCc1ccc(S(=O)(=O)c2c(C)c(C)c(C)[nH]c2=O)cc1
InChIInChI=1S/C15H17NO3S/c1-9-5-7-13(8-6-9)20(18,19)14-11(3)10(2)12(4)16-15(14)17/h5-8H,1-4H3,(H,16,17)
InChIKeyMNUKAFKVJABUKN-UHFFFAOYSA-N
XLogP2.44
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one?
The IUPAC name of 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one (CID 3646198) is 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one is Cc1ccc(S(=O)(=O)c2c(C)c(C)c(C)[nH]c2=O)cc1.
What is the InChIKey of 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one?
The InChIKey is MNUKAFKVJABUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-5-7-13(8-6-9)20(18,19)14-11(3)10(2)12(4)16-15(14)17/h5-8H,1-4H3,(H,16,17).
What are the key properties of 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one?
4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one has a molecular weight of 291.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-3-(4-methylphenyl)sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 3646198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).