4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C21H11F5N2O4S — CID 15463768

IUPAC4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc(Oc3c(F)c(F)c(F)c(F)c3F)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H11F5N2O4S/c22-13-14(23)16(25)20(17(26)15(13)24)32-21-28-18(10-4-2-1-3-5-10)19(31-21)11-6-8-12(9-7-11)33(27,29)30/h1-9H,(H2,27,29,30)
InChIKeyAFAFQEJVWSRDNZ-UHFFFAOYSA-N
MW482.39 g/mol
LogP5.14
Rot. Bonds5

About 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 15463768) has the molecular formula C21H11F5N2O4S and a molecular weight of 482.39 g/mol. Its IUPAC name is 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
PubChem CID15463768
Molecular FormulaC21H11F5N2O4S
Molecular Weight482.39 g/mol
Exact Mass482.04
IUPAC Name4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc(Oc3c(F)c(F)c(F)c(F)c3F)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H11F5N2O4S/c22-13-14(23)16(25)20(17(26)15(13)24)32-21-28-18(10-4-2-1-3-5-10)19(31-21)11-6-8-12(9-7-11)33(27,29)30/h1-9H,(H2,27,29,30)
InChIKeyAFAFQEJVWSRDNZ-UHFFFAOYSA-N
XLogP5.14
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 15463768) is 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2oc(Oc3c(F)c(F)c(F)c(F)c3F)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is AFAFQEJVWSRDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5N2O4S/c22-13-14(23)16(25)20(17(26)15(13)24)32-21-28-18(10-4-2-1-3-5-10)19(31-21)11-6-8-12(9-7-11)33(27,29)30/h1-9H,(H2,27,29,30).
What are the key properties of 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 482.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,4,5,6-pentafluorophenoxy)-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 15463768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).