N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

C13H13F5N2O4S2 — CID 59669372

IUPACN-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)CC(S(=O)(Cc2c(F)cccc2F)=NS(=O)(=O)C(F)(F)F)=NO1
InChIInChI=1S/C13H13F5N2O4S2/c1-12(2)6-11(19-24-12)25(21,20-26(22,23)13(16,17)18)7-8-9(14)4-3-5-10(8)15/h3-5H,6-7H2,1-2H3
InChIKeySVHYENSXTKTANP-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.29
Rot. Bonds3

About N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (PubChem CID 59669372) has the molecular formula C13H13F5N2O4S2 and a molecular weight of 420.38 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
PubChem CID59669372
Molecular FormulaC13H13F5N2O4S2
Molecular Weight420.38 g/mol
Exact Mass420.02
IUPAC NameN-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)CC(S(=O)(Cc2c(F)cccc2F)=NS(=O)(=O)C(F)(F)F)=NO1
InChIInChI=1S/C13H13F5N2O4S2/c1-12(2)6-11(19-24-12)25(21,20-26(22,23)13(16,17)18)7-8-9(14)4-3-5-10(8)15/h3-5H,6-7H2,1-2H3
InChIKeySVHYENSXTKTANP-UHFFFAOYSA-N
XLogP3.29
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (CID 59669372) is N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is CC1(C)CC(S(=O)(Cc2c(F)cccc2F)=NS(=O)(=O)C(F)(F)F)=NO1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SVHYENSXTKTANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2O4S2/c1-12(2)6-11(19-24-12)25(21,20-26(22,23)13(16,17)18)7-8-9(14)4-3-5-10(8)15/h3-5H,6-7H2,1-2H3.
What are the key properties of N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 420.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 59669372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).