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

C23H18N4O7S — CID 55499325

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c2)c1
InChIInChI=1S/C23H18N4O7S/c1-15-4-2-6-18(12-15)26-35(31,32)20-7-3-5-17(13-20)23(28)33-14-21-24-25-22(34-21)16-8-10-19(11-9-16)27(29)30/h2-13,26H,14H2,1H3
InChIKeyLJDRJEIRJLYXBC-UHFFFAOYSA-N
MW494.49 g/mol
LogP4.11
Rot. Bonds8

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 55499325) has the molecular formula C23H18N4O7S and a molecular weight of 494.49 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID55499325
Molecular FormulaC23H18N4O7S
Molecular Weight494.49 g/mol
Exact Mass494.09
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c2)c1
InChIInChI=1S/C23H18N4O7S/c1-15-4-2-6-18(12-15)26-35(31,32)20-7-3-5-17(13-20)23(28)33-14-21-24-25-22(34-21)16-8-10-19(11-9-16)27(29)30/h2-13,26H,14H2,1H3
InChIKeyLJDRJEIRJLYXBC-UHFFFAOYSA-N
XLogP4.11
TPSA154.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-(ethylsulfamoyl)benzoate
CID 55475604
[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 2-[(3-methylbenzoyl)amino]benzoate
CID 30101463
[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 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55459852
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55309780
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55500019
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
CID 86887026
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753629
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(carbamoylamino)benzoate
CID 26178971

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate (CID 55499325) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c2)c1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is LJDRJEIRJLYXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O7S/c1-15-4-2-6-18(12-15)26-35(31,32)20-7-3-5-17(13-20)23(28)33-14-21-24-25-22(34-21)16-8-10-19(11-9-16)27(29)30/h2-13,26H,14H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 494.49 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55499325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).