3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole

C17H11Br2F2NO3S — CID 22746311

IUPAC3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2ccc(Br)c(Br)c2)c1-c1cc(F)c(S(C)(=O)=O)cc1F
InChIInChI=1S/C17H11Br2F2NO3S/c1-8-16(10-6-14(21)15(7-13(10)20)26(2,23)24)17(22-25-8)9-3-4-11(18)12(19)5-9/h3-7H,1-2H3
InChIKeyROHCXWPQJPFSGD-UHFFFAOYSA-N
MW507.15 g/mol
LogP5.52
Rot. Bonds3

About 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole

3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole (PubChem CID 22746311) has the molecular formula C17H11Br2F2NO3S and a molecular weight of 507.15 g/mol. Its IUPAC name is 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
PubChem CID22746311
Molecular FormulaC17H11Br2F2NO3S
Molecular Weight507.15 g/mol
Exact Mass504.88
IUPAC Name3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
SMILESCc1onc(-c2ccc(Br)c(Br)c2)c1-c1cc(F)c(S(C)(=O)=O)cc1F
InChIInChI=1S/C17H11Br2F2NO3S/c1-8-16(10-6-14(21)15(7-13(10)20)26(2,23)24)17(22-25-8)9-3-4-11(18)12(19)5-9/h3-7H,1-2H3
InChIKeyROHCXWPQJPFSGD-UHFFFAOYSA-N
XLogP5.52
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.15
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22745398
3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22317017
3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22747010
3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
CID 22745718
3-(4-chlorophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746037
4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-3-(2-methyl-3-pyridinyl)-1,2-oxazole
CID 22746204
4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22745914
4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22747074
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745952
2-[3-(3-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 67560551
2,5-difluoro-4-[5-(hydroxymethyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746963
3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-1,3-thiazol-2-one
CID 18754679

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole (CID 22746311) is 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole is Cc1onc(-c2ccc(Br)c(Br)c2)c1-c1cc(F)c(S(C)(=O)=O)cc1F.
What is the InChIKey of 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The InChIKey is ROHCXWPQJPFSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2F2NO3S/c1-8-16(10-6-14(21)15(7-13(10)20)26(2,23)24)17(22-25-8)9-3-4-11(18)12(19)5-9/h3-7H,1-2H3.
What are the key properties of 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole has a molecular weight of 507.15 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 22746311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).