5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide

C21H20F4N2O5S — CID 18700410

IUPAC5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CCc2nc(-c3ccc(F)cc3)c(COCC(F)(F)F)o2)cc1S(N)(=O)=O
InChIInChI=1S/C21H20F4N2O5S/c1-30-16-8-2-13(10-18(16)33(26,28)29)3-9-19-27-20(14-4-6-15(22)7-5-14)17(32-19)11-31-12-21(23,24)25/h2,4-8,10H,3,9,11-12H2,1H3,(H2,26,28,29)
InChIKeyUBSPEQARZBJUIE-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.00
Rot. Bonds9

About 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide

5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide (PubChem CID 18700410) has the molecular formula C21H20F4N2O5S and a molecular weight of 488.46 g/mol. Its IUPAC name is 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide
PubChem CID18700410
Molecular FormulaC21H20F4N2O5S
Molecular Weight488.46 g/mol
Exact Mass488.10
IUPAC Name5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CCc2nc(-c3ccc(F)cc3)c(COCC(F)(F)F)o2)cc1S(N)(=O)=O
InChIInChI=1S/C21H20F4N2O5S/c1-30-16-8-2-13(10-18(16)33(26,28)29)3-9-19-27-20(14-4-6-15(22)7-5-14)17(32-19)11-31-12-21(23,24)25/h2,4-8,10H,3,9,11-12H2,1H3,(H2,26,28,29)
InChIKeyUBSPEQARZBJUIE-UHFFFAOYSA-N
XLogP4.00
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide (CID 18700410) is 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide is COc1ccc(CCc2nc(-c3ccc(F)cc3)c(COCC(F)(F)F)o2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide?
The InChIKey is UBSPEQARZBJUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O5S/c1-30-16-8-2-13(10-18(16)33(26,28)29)3-9-19-27-20(14-4-6-15(22)7-5-14)17(32-19)11-31-12-21(23,24)25/h2,4-8,10H,3,9,11-12H2,1H3,(H2,26,28,29).
What are the key properties of 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide?
5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide has a molecular weight of 488.46 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-fluorophenyl)-5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]ethyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 18700410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).