3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole

C18H15BrFNO3S — CID 22317017

IUPAC3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
SMILESCc1cc(-c2noc(C)c2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1Br
InChIInChI=1S/C18H15BrFNO3S/c1-10-8-13(4-6-14(10)19)18-17(11(2)24-21-18)12-5-7-16(15(20)9-12)25(3,22)23/h4-9H,1-3H3
InChIKeyROWAURZLUPVJNJ-UHFFFAOYSA-N
MW424.29 g/mol
LogP4.93
Rot. Bonds3

About 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole

3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole (PubChem CID 22317017) has the molecular formula C18H15BrFNO3S and a molecular weight of 424.29 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
PubChem CID22317017
Molecular FormulaC18H15BrFNO3S
Molecular Weight424.29 g/mol
Exact Mass422.99
IUPAC Name3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
SMILESCc1cc(-c2noc(C)c2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1Br
InChIInChI=1S/C18H15BrFNO3S/c1-10-8-13(4-6-14(10)19)18-17(11(2)24-21-18)12-5-7-16(15(20)9-12)25(3,22)23/h4-9H,1-3H3
InChIKeyROWAURZLUPVJNJ-UHFFFAOYSA-N
XLogP4.93
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746311
3-(3,5-dibromophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22747010
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745952
3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22745398
3-(4-chlorophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746037
4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745636
4-[3-(4-bromophenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 10249970
3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene
CID 22747373
3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
CID 18183344
4-[6-(3-fluoro-4-methylsulfonylphenyl)-2,3-dimethylphenyl]-1,3-thiazole
CID 173279631
3-(4-bromophenyl)-5-(difluoromethyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-1,2-oxazole
CID 22746259
2-[3-(3-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 67560551

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole (CID 22317017) is 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole is Cc1cc(-c2noc(C)c2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
The InChIKey is ROWAURZLUPVJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO3S/c1-10-8-13(4-6-14(10)19)18-17(11(2)24-21-18)12-5-7-16(15(20)9-12)25(3,22)23/h4-9H,1-3H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole?
3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole has a molecular weight of 424.29 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 22317017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).