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

C22H16FN3O5S — CID 16599484

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FN3O5S/c23-17-8-12-19(13-9-17)32(28,29)26-18-10-6-16(7-11-18)22(27)30-14-20-24-21(25-31-20)15-4-2-1-3-5-15/h1-13,26H,14H2
InChIKeyXPDXNRQTWOFANN-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.03
Rot. Bonds7

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

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 16599484) has the molecular formula C22H16FN3O5S and a molecular weight of 453.45 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID16599484
Molecular FormulaC22H16FN3O5S
Molecular Weight453.45 g/mol
Exact Mass453.08
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FN3O5S/c23-17-8-12-19(13-9-17)32(28,29)26-18-10-6-16(7-11-18)22(27)30-14-20-24-21(25-31-20)15-4-2-1-3-5-15/h1-13,26H,14H2
InChIKeyXPDXNRQTWOFANN-UHFFFAOYSA-N
XLogP4.03
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (CID 16599484) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is O=C(OCc1nc(-c2ccccc2)no1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is XPDXNRQTWOFANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5S/c23-17-8-12-19(13-9-17)32(28,29)26-18-10-6-16(7-11-18)22(27)30-14-20-24-21(25-31-20)15-4-2-1-3-5-15/h1-13,26H,14H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 453.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16599484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).