[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate

C21H22N4O8S — CID 55309780

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1OC
InChIInChI=1S/C21H22N4O8S/c1-4-24(5-2)34(29,30)18-12-15(8-11-17(18)31-3)21(26)32-13-19-22-23-20(33-19)14-6-9-16(10-7-14)25(27)28/h6-12H,4-5,13H2,1-3H3
InChIKeyJNOKKZUWWRCVFD-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.04
Rot. Bonds10

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate (PubChem CID 55309780) has the molecular formula C21H22N4O8S and a molecular weight of 490.49 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
PubChem CID55309780
Molecular FormulaC21H22N4O8S
Molecular Weight490.49 g/mol
Exact Mass490.12
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1OC
InChIInChI=1S/C21H22N4O8S/c1-4-24(5-2)34(29,30)18-12-15(8-11-17(18)31-3)21(26)32-13-19-22-23-20(33-19)14-6-9-16(10-7-14)25(27)28/h6-12H,4-5,13H2,1-3H3
InChIKeyJNOKKZUWWRCVFD-UHFFFAOYSA-N
XLogP3.04
TPSA154.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 4785380
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 55475604
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(ethylsulfamoyl)benzoate
CID 55475359
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552511
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499325
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9372975

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate (CID 55309780) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1OC.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is JNOKKZUWWRCVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O8S/c1-4-24(5-2)34(29,30)18-12-15(8-11-17(18)31-3)21(26)32-13-19-22-23-20(33-19)14-6-9-16(10-7-14)25(27)28/h6-12H,4-5,13H2,1-3H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 490.49 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 55309780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).