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

C27H25FN2O6S — CID 12986126

IUPAC4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(Oc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C27H25FN2O6S/c1-33-27(11-13-34-14-12-27)20-15-21(28)17-22(16-20)35-26-30-24(18-5-3-2-4-6-18)25(36-26)19-7-9-23(10-8-19)37(29,31)32/h2-10,15-17H,11-14H2,1H3,(H2,29,31,32)
InChIKeyVGLUXFPKLWKNGG-UHFFFAOYSA-N
MW524.57 g/mol
LogP5.24
Rot. Bonds7

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

4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 12986126) has the molecular formula C27H25FN2O6S and a molecular weight of 524.57 g/mol. Its IUPAC name is 4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID12986126
Molecular FormulaC27H25FN2O6S
Molecular Weight524.57 g/mol
Exact Mass524.14
IUPAC Name4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(Oc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C27H25FN2O6S/c1-33-27(11-13-34-14-12-27)20-15-21(28)17-22(16-20)35-26-30-24(18-5-3-2-4-6-18)25(36-26)19-7-9-23(10-8-19)37(29,31)32/h2-10,15-17H,11-14H2,1H3,(H2,29,31,32)
InChIKeyVGLUXFPKLWKNGG-UHFFFAOYSA-N
XLogP5.24
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 12986126) is 4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cc(F)cc(Oc3nc(-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]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is VGLUXFPKLWKNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O6S/c1-33-27(11-13-34-14-12-27)20-15-21(28)17-22(16-20)35-26-30-24(18-5-3-2-4-6-18)25(36-26)19-7-9-23(10-8-19)37(29,31)32/h2-10,15-17H,11-14H2,1H3,(H2,29,31,32).
What are the key properties of 4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 524.57 g/mol, XLogP of 5.24, 7 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]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 12986126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).