[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C22H22FN3O6S — CID 30927370

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 30927370) has the molecular formula C22H22FN3O6S and a molecular weight of 475.50 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
• PubChem CID: 30927370
• Molecular Formula: C22H22FN3O6S
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.12
• IUPAC Name: [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
• SMILES: C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc(-c4ccc(F)cc4)no3)c2)C[C@H](C)O1
• InChI: InChI=1S/C22H22FN3O6S/c1-14-11-26(12-15(2)31-14)33(28,29)19-5-3-4-17(10-19)22(27)30-13-20-24-21(25-32-20)16-6-8-18(23)9-7-16/h3-10,14-15H,11-13H2,1-2H3/t14-,15+
• InChIKey: MTMXHNXCZBWHNU-GASCZTMLSA-N
• XLogP: 3.03
• TPSA: 111.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?

The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 30927370) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?

The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCc3nc(-c4ccc(F)cc4)no3)c2)C[C@H](C)O1.

What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?

The InChIKey is MTMXHNXCZBWHNU-GASCZTMLSA-N. The full InChI is InChI=1S/C22H22FN3O6S/c1-14-11-26(12-15(2)31-14)33(28,29)19-5-3-4-17(10-19)22(27)30-13-20-24-21(25-32-20)16-6-8-18(23)9-7-16/h3-10,14-15H,11-13H2,1-2H3/t14-,15+.

What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 475.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 30927370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).