4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide

C18H15F3N2O3S — CID 22747074

IUPAC4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
SMILESCc1cc(C)cc(-c2noc(CF)c2-c2cc(F)c(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C18H15F3N2O3S/c1-9-3-10(2)5-11(4-9)18-17(15(8-19)26-23-18)12-6-14(21)16(7-13(12)20)27(22,24)25/h3-7H,8H2,1-2H3,(H2,22,24,25)
InChIKeyAEGNDWDENKPQDV-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.02
Rot. Bonds4

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

4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide (PubChem CID 22747074) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
PubChem CID22747074
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
SMILESCc1cc(C)cc(-c2noc(CF)c2-c2cc(F)c(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C18H15F3N2O3S/c1-9-3-10(2)5-11(4-9)18-17(15(8-19)26-23-18)12-6-14(21)16(7-13(12)20)27(22,24)25/h3-7H,8H2,1-2H3,(H2,22,24,25)
InChIKeyAEGNDWDENKPQDV-UHFFFAOYSA-N
XLogP4.02
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole
CID 22746204
2,5-difluoro-4-[5-(hydroxymethyl)-3-pyridin-3-yl-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746754
2,5-difluoro-4-[5-(hydroxymethyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746963
3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
CID 22745718
4-(3,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(5-methyl-3-pyridinyl)-1,2-oxazole
CID 22747205
4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746927
3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746311
3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22745398
2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 173207014
2-(3-phenyl-5-propyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 67594995
2-[3-(4-chlorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 173207565

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide (CID 22747074) is 4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide is Cc1cc(C)cc(-c2noc(CF)c2-c2cc(F)c(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide?
The InChIKey is AEGNDWDENKPQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-9-3-10(2)5-11(4-9)18-17(15(8-19)26-23-18)12-6-14(21)16(7-13(12)20)27(22,24)25/h3-7H,8H2,1-2H3,(H2,22,24,25).
What are the key properties of 4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide?
4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide has a molecular weight of 396.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 22747074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).