3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one

C14H14ClNO3S — CID 1488734

IUPAC3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C14H14ClNO3S/c1-9-7-10(2)16-14(17)13(9)20(18,19)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyGQIBOJVYQDEUDJ-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.62
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one

3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 1488734) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID1488734
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C14H14ClNO3S/c1-9-7-10(2)16-14(17)13(9)20(18,19)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyGQIBOJVYQDEUDJ-UHFFFAOYSA-N
XLogP2.62
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one (CID 1488734) is 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(S(=O)(=O)Cc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is GQIBOJVYQDEUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-9-7-10(2)16-14(17)13(9)20(18,19)8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 311.79 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfonyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 1488734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).