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

C28H26F2N2O6S — CID 12986137

IUPAC4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCc3nc(-c4ccc(F)cc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C28H26F2N2O6S/c1-35-28(10-12-36-13-11-28)20-14-22(30)16-23(15-20)37-17-25-32-26(18-2-6-21(29)7-3-18)27(38-25)19-4-8-24(9-5-19)39(31,33)34/h2-9,14-16H,10-13,17H2,1H3,(H2,31,33,34)
InChIKeyDKTGCDJOKUIBLH-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.17
Rot. Bonds8

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

4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 12986137) has the molecular formula C28H26F2N2O6S and a molecular weight of 556.59 g/mol. Its IUPAC name is 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID12986137
Molecular FormulaC28H26F2N2O6S
Molecular Weight556.59 g/mol
Exact Mass556.15
IUPAC Name4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCc3nc(-c4ccc(F)cc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C28H26F2N2O6S/c1-35-28(10-12-36-13-11-28)20-14-22(30)16-23(15-20)37-17-25-32-26(18-2-6-21(29)7-3-18)27(38-25)19-4-8-24(9-5-19)39(31,33)34/h2-9,14-16H,10-13,17H2,1H3,(H2,31,33,34)
InChIKeyDKTGCDJOKUIBLH-UHFFFAOYSA-N
XLogP5.17
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.17
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]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide (CID 12986137) is 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cc(F)cc(OCc3nc(-c4ccc(F)cc4)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-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is DKTGCDJOKUIBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O6S/c1-35-28(10-12-36-13-11-28)20-14-22(30)16-23(15-20)37-17-25-32-26(18-2-6-21(29)7-3-18)27(38-25)19-4-8-24(9-5-19)39(31,33)34/h2-9,14-16H,10-13,17H2,1H3,(H2,31,33,34).
What are the key properties of 4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-4-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 556.59 g/mol, XLogP of 5.17, 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-(4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 12986137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).