4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C28H27FN2O6S — CID 12986129

IUPAC4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C28H27FN2O6S/c1-34-28(11-13-35-14-12-28)21-15-22(29)17-23(16-21)36-18-25-31-26(19-5-3-2-4-6-19)27(37-25)20-7-9-24(10-8-20)38(30,32)33/h2-10,15-17H,11-14,18H2,1H3,(H2,30,32,33)
InChIKeyCZYRYASMLBVMNH-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.03
Rot. Bonds8

About 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 12986129) has the molecular formula C28H27FN2O6S and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID12986129
Molecular FormulaC28H27FN2O6S
Molecular Weight538.60 g/mol
Exact Mass538.16
IUPAC Name4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C28H27FN2O6S/c1-34-28(11-13-35-14-12-28)21-15-22(29)17-23(16-21)36-18-25-31-26(19-5-3-2-4-6-19)27(37-25)20-7-9-24(10-8-20)38(30,32)33/h2-10,15-17H,11-14,18H2,1H3,(H2,30,32,33)
InChIKeyCZYRYASMLBVMNH-UHFFFAOYSA-N
XLogP5.03
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-Fluoro-phenyl)-2-methyl-oxazol-5-yl]-benzenesulfonamide
CID 10936484
2-Fluoro-4-[4-(4-fluoro-phenyl)-2-methyl-oxazol-5-yl]-benzenesulfonamide
CID 11068088
2-[3-Fluoro-5-(4-methoxy-tetrahydro-pyran-4-yl)-phenoxymethyl]-4-(4-fluoro-phenyl)-oxazole-5-sulfonic acid amide
CID 44378192
2-[3-[2-(4,5-Diphenyl-1,3-oxazol-2-yl)-3-methylbutyl]phenoxy]acetic acid
CID 14971771
4-{5-Methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-YL}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 16011276
sodium 2-[3-[(Z)-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate
CID 44350555
Sodium 2-[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohexen-1-yl]methyl]phenoxy]acetate
CID 44356353
sodium 2-[3-[[(1S,2S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohexyl]methyl]phenoxy]acetate
CID 44416263
sodium 2-[3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohexyl]methyl]phenoxy]acetate
CID 44416265
2-[3-[2-[4,5-Bis(2-fluorophenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
CID 10094498
2-[3-[2-[4,5-Bis(4-fluorophenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
CID 10455627
2-[3-[2-(4,5-Diphenyl-1,3-oxazol-2-yl)-2-methylsulfinylethyl]phenoxy]acetic acid
CID 14971769

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 12986129) is 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cc(F)cc(OCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1.
What is the InChIKey of 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is CZYRYASMLBVMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O6S/c1-34-28(11-13-35-14-12-28)21-15-22(29)17-23(16-21)36-18-25-31-26(19-5-3-2-4-6-19)27(37-25)20-7-9-24(10-8-20)38(30,32)33/h2-10,15-17H,11-14,18H2,1H3,(H2,30,32,33).
What are the key properties of 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 538.60 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 12986129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).