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

C23H18FN3O5S — CID 16599485

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n2)cc1
InChIInChI=1S/C23H18FN3O5S/c1-15-2-4-16(5-3-15)22-25-21(32-26-22)14-31-23(28)17-6-10-19(11-7-17)27-33(29,30)20-12-8-18(24)9-13-20/h2-13,27H,14H2,1H3
InChIKeyHGPOTLQANULPIC-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.34
Rot. Bonds7

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

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 16599485) has the molecular formula C23H18FN3O5S and a molecular weight of 467.48 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID16599485
Molecular FormulaC23H18FN3O5S
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n2)cc1
InChIInChI=1S/C23H18FN3O5S/c1-15-2-4-16(5-3-15)22-25-21(32-26-22)14-31-23(28)17-6-10-19(11-7-17)27-33(29,30)20-12-8-18(24)9-13-20/h2-13,27H,14H2,1H3
InChIKeyHGPOTLQANULPIC-UHFFFAOYSA-N
XLogP4.34
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate (CID 16599485) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is Cc1ccc(-c2noc(COC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is HGPOTLQANULPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O5S/c1-15-2-4-16(5-3-15)22-25-21(32-26-22)14-31-23(28)17-6-10-19(11-7-17)27-33(29,30)20-12-8-18(24)9-13-20/h2-13,27H,14H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 467.48 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16599485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).