4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one

C14H12F3NO3S — CID 1474358

IUPAC4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCc1cc(C)c(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C14H12F3NO3S/c1-8-6-9(2)18-13(19)12(8)22(20,21)11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3,(H,18,19)
InChIKeyXPSQTCLKSZHWPD-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.84
Rot. Bonds2

About 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one

4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one (PubChem CID 1474358) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one
PubChem CID1474358
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCc1cc(C)c(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C14H12F3NO3S/c1-8-6-9(2)18-13(19)12(8)22(20,21)11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3,(H,18,19)
InChIKeyXPSQTCLKSZHWPD-UHFFFAOYSA-N
XLogP2.84
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one (CID 1474358) is 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one is Cc1cc(C)c(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one?
The InChIKey is XPSQTCLKSZHWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-8-6-9(2)18-13(19)12(8)22(20,21)11-5-3-4-10(7-11)14(15,16)17/h3-7H,1-2H3,(H,18,19).
What are the key properties of 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one?
4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one has a molecular weight of 331.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 1474358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).