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

C22H15ClFN3O5S — CID 16599489

IUPAC[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1nc(-c2ccccc2Cl)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15ClFN3O5S/c23-19-4-2-1-3-18(19)21-25-20(32-26-21)13-31-22(28)14-5-9-16(10-6-14)27-33(29,30)17-11-7-15(24)8-12-17/h1-12,27H,13H2
InChIKeyMBQDICDWUPXNNC-UHFFFAOYSA-N
MW487.90 g/mol
LogP4.69
Rot. Bonds7

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

[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 16599489) has the molecular formula C22H15ClFN3O5S and a molecular weight of 487.90 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID16599489
Molecular FormulaC22H15ClFN3O5S
Molecular Weight487.90 g/mol
Exact Mass487.04
IUPAC Name[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1nc(-c2ccccc2Cl)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15ClFN3O5S/c23-19-4-2-1-3-18(19)21-25-20(32-26-21)13-31-22(28)14-5-9-16(10-6-14)27-33(29,30)17-11-7-15(24)8-12-17/h1-12,27H,13H2
InChIKeyMBQDICDWUPXNNC-UHFFFAOYSA-N
XLogP4.69
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (CID 16599489) is [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is O=C(OCc1nc(-c2ccccc2Cl)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is MBQDICDWUPXNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O5S/c23-19-4-2-1-3-18(19)21-25-20(32-26-21)13-31-22(28)14-5-9-16(10-6-14)27-33(29,30)17-11-7-15(24)8-12-17/h1-12,27H,13H2.
What are the key properties of [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 487.90 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16599489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).