5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one

C13H14ClF3N2O4S — CID 69039018

IUPAC5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)c1=O
InChIInChI=1S/C13H14ClF3N2O4S/c1-12(2)4-9(18-23-12)24(21,22)6-7-8(14)5-19(3)11(20)10(7)13(15,16)17/h5H,4,6H2,1-3H3
InChIKeySTMRIRXIHCUEHC-UHFFFAOYSA-N
MW386.78 g/mol
LogP2.48
Rot. Bonds2

About 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one

5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one (PubChem CID 69039018) has the molecular formula C13H14ClF3N2O4S and a molecular weight of 386.78 g/mol. Its IUPAC name is 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
PubChem CID69039018
Molecular FormulaC13H14ClF3N2O4S
Molecular Weight386.78 g/mol
Exact Mass386.03
IUPAC Name5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)c1=O
InChIInChI=1S/C13H14ClF3N2O4S/c1-12(2)4-9(18-23-12)24(21,22)6-7-8(14)5-19(3)11(20)10(7)13(15,16)17/h5H,4,6H2,1-3H3
InChIKeySTMRIRXIHCUEHC-UHFFFAOYSA-N
XLogP2.48
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.78
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one (CID 69039018) is 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one is Cn1cc(Cl)c(CS(=O)(=O)C2=NOC(C)(C)C2)c(C(F)(F)F)c1=O.
What is the InChIKey of 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is STMRIRXIHCUEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O4S/c1-12(2)4-9(18-23-12)24(21,22)6-7-8(14)5-19(3)11(20)10(7)13(15,16)17/h5H,4,6H2,1-3H3.
What are the key properties of 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one?
5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 386.78 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 69039018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).