4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide

C18H12F3N3O3S — CID 22746927

IUPAC4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1ccc(-c2noc(CF)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)cc1C#N
InChIInChI=1S/C18H12F3N3O3S/c1-9-2-3-10(4-12(9)8-22)17-16(15(7-19)27-24-17)11-5-13(20)18(14(21)6-11)28(23,25)26/h2-6H,7H2,1H3,(H2,23,25,26)
InChIKeyHORAJBVAGDFBLI-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.58
Rot. Bonds4

About 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide

4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22746927) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22746927
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC Name4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1ccc(-c2noc(CF)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)cc1C#N
InChIInChI=1S/C18H12F3N3O3S/c1-9-2-3-10(4-12(9)8-22)17-16(15(7-19)27-24-17)11-5-13(20)18(14(21)6-11)28(23,25)26/h2-6H,7H2,1H3,(H2,23,25,26)
InChIKeyHORAJBVAGDFBLI-UHFFFAOYSA-N
XLogP3.58
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22745914
4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745636
4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
CID 22746882
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745952
4-[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745482
4-(3,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(5-methyl-3-pyridinyl)-1,2-oxazole
CID 22747205
4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746022
[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(4-methylphenyl)-1,2-oxazol-5-yl]methanol
CID 22747211
4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22747074
3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
CID 22745718
4-[3-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746185
4-[4-(3-cyano-4-methylphenyl)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22745839

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (CID 22746927) is 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is Cc1ccc(-c2noc(CF)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)cc1C#N.
What is the InChIKey of 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is HORAJBVAGDFBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c1-9-2-3-10(4-12(9)8-22)17-16(15(7-19)27-24-17)11-5-13(20)18(14(21)6-11)28(23,25)26/h2-6H,7H2,1H3,(H2,23,25,26).
What are the key properties of 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 407.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22746927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).