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

C17H13BrF2N2O4S — CID 22745636

IUPAC4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(-c2noc(CO)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1Br
InChIInChI=1S/C17H13BrF2N2O4S/c1-8-4-9(2-3-11(8)18)16-15(14(7-23)26-22-16)10-5-12(19)17(13(20)6-10)27(21,24)25/h2-6,23H,7H2,1H3,(H2,21,24,25)
InChIKeyFYJXMWRFHRRZOT-UHFFFAOYSA-N
MW459.27 g/mol
LogP3.50
Rot. Bonds4

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

4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22745636) has the molecular formula C17H13BrF2N2O4S and a molecular weight of 459.27 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22745636
Molecular FormulaC17H13BrF2N2O4S
Molecular Weight459.27 g/mol
Exact Mass457.97
IUPAC Name4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(-c2noc(CO)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1Br
InChIInChI=1S/C17H13BrF2N2O4S/c1-8-4-9(2-3-11(8)18)16-15(14(7-23)26-22-16)10-5-12(19)17(13(20)6-10)27(21,24)25/h2-6,23H,7H2,1H3,(H2,21,24,25)
InChIKeyFYJXMWRFHRRZOT-UHFFFAOYSA-N
XLogP3.50
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide with MolForge

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Related Compounds

[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(4-methylphenyl)-1,2-oxazol-5-yl]methanol
CID 22747211
4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746927
4-[3-(4-chloro-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745952
3-(4-bromo-3-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22317017
2,5-difluoro-4-[5-(hydroxymethyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746963
[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(6-methyl-2-pyridinyl)-1,2-oxazol-5-yl]methanol
CID 22745420
4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22745914
4-[5-(difluoromethyl)-3-[3-methyl-4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746022
2,5-difluoro-4-[5-(hydroxymethyl)-3-pyridin-3-yl-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746754
4-[3-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746185
4-[3-(4-chloro-3-methoxyphenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746179
3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene
CID 22747373

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide (CID 22745636) is 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is Cc1cc(-c2noc(CO)c2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1Br.
What is the InChIKey of 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is FYJXMWRFHRRZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N2O4S/c1-8-4-9(2-3-11(8)18)16-15(14(7-23)26-22-16)10-5-12(19)17(13(20)6-10)27(21,24)25/h2-6,23H,7H2,1H3,(H2,21,24,25).
What are the key properties of 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide?
4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 459.27 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22745636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).