[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate

C22H15F2N3O5S — CID 16599487

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15F2N3O5S/c23-16-5-1-14(2-6-16)21-25-20(32-26-21)13-31-22(28)15-3-9-18(10-4-15)27-33(29,30)19-11-7-17(24)8-12-19/h1-12,27H,13H2
InChIKeyMILZOPTVZMIHLU-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.17
Rot. Bonds7

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 16599487) has the molecular formula C22H15F2N3O5S and a molecular weight of 471.44 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID16599487
Molecular FormulaC22H15F2N3O5S
Molecular Weight471.44 g/mol
Exact Mass471.07
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15F2N3O5S/c23-16-5-1-14(2-6-16)21-25-20(32-26-21)13-31-22(28)15-3-9-18(10-4-15)27-33(29,30)19-11-7-17(24)8-12-19/h1-12,27H,13H2
InChIKeyMILZOPTVZMIHLU-UHFFFAOYSA-N
XLogP4.17
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (CID 16599487) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is O=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is MILZOPTVZMIHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O5S/c23-16-5-1-14(2-6-16)21-25-20(32-26-21)13-31-22(28)15-3-9-18(10-4-15)27-33(29,30)19-11-7-17(24)8-12-19/h1-12,27H,13H2.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 471.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16599487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).