3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one

C14H15NO3S — CID 1479284

IUPAC3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H15NO3S/c1-10-8-11(2)15-14(16)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,15,16)
InChIKeyNJCSDSCOEVVWPF-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.97
Rot. Bonds3

About 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one

3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 1479284) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one
PubChem CID1479284
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H15NO3S/c1-10-8-11(2)15-14(16)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,15,16)
InChIKeyNJCSDSCOEVVWPF-UHFFFAOYSA-N
XLogP1.97
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one (CID 1479284) is 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is NJCSDSCOEVVWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-10-8-11(2)15-14(16)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,15,16).
What are the key properties of 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one?
3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 277.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 1479284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).