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

C29H29FN2O6S — CID 22246338

IUPAC4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C29H29FN2O6S/c1-35-29(12-15-36-16-13-29)22-17-23(30)19-24(18-22)37-14-11-26-32-27(20-5-3-2-4-6-20)28(38-26)21-7-9-25(10-8-21)39(31,33)34/h2-10,17-19H,11-16H2,1H3,(H2,31,33,34)
InChIKeyYCICTDUVHFFZOE-UHFFFAOYSA-N
MW552.62 g/mol
LogP5.07
Rot. Bonds9

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

4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 22246338) has the molecular formula C29H29FN2O6S and a molecular weight of 552.62 g/mol. Its IUPAC name is 4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID22246338
Molecular FormulaC29H29FN2O6S
Molecular Weight552.62 g/mol
Exact Mass552.17
IUPAC Name4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESCOC1(c2cc(F)cc(OCCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1
InChIInChI=1S/C29H29FN2O6S/c1-35-29(12-15-36-16-13-29)22-17-23(30)19-24(18-22)37-14-11-26-32-27(20-5-3-2-4-6-20)28(38-26)21-7-9-25(10-8-21)39(31,33)34/h2-10,17-19H,11-16H2,1H3,(H2,31,33,34)
InChIKeyYCICTDUVHFFZOE-UHFFFAOYSA-N
XLogP5.07
TPSA113.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 22246338) is 4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cc(F)cc(OCCc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1.
What is the InChIKey of 4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is YCICTDUVHFFZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O6S/c1-35-29(12-15-36-16-13-29)22-17-23(30)19-24(18-22)37-14-11-26-32-27(20-5-3-2-4-6-20)28(38-26)21-7-9-25(10-8-21)39(31,33)34/h2-10,17-19H,11-16H2,1H3,(H2,31,33,34).
What are the key properties of 4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 552.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22246338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).