[4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C23H19N3O6S — CID 2425156

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C23H19N3O6S/c1-26(20-5-3-4-6-21(20)30-2)33(28,29)19-13-9-17(10-14-19)23(27)32-18-11-7-16(8-12-18)22-25-24-15-31-22/h3-15H,1-2H3
InChIKeyLHURHTPSJJCWLW-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.79
Rot. Bonds7

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2425156) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2425156
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C23H19N3O6S/c1-26(20-5-3-4-6-21(20)30-2)33(28,29)19-13-9-17(10-14-19)23(27)32-18-11-7-16(8-12-18)22-25-24-15-31-22/h3-15H,1-2H3
InChIKeyLHURHTPSJJCWLW-UHFFFAOYSA-N
XLogP3.79
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2425156) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cc1.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is LHURHTPSJJCWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-26(20-5-3-4-6-21(20)30-2)33(28,29)19-13-9-17(10-14-19)23(27)32-18-11-7-16(8-12-18)22-25-24-15-31-22/h3-15H,1-2H3.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 465.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2425156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).