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

C19H18N4O7S — CID 55552511

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C19H18N4O7S/c1-2-10-31(27,28)22-15-5-3-4-14(11-15)19(24)29-12-17-20-21-18(30-17)13-6-8-16(9-7-13)23(25)26/h3-9,11,22H,2,10,12H2,1H3
InChIKeyXOLVAFXSXIVLOJ-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.15
Rot. Bonds9

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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate (PubChem CID 55552511) has the molecular formula C19H18N4O7S and a molecular weight of 446.44 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
PubChem CID55552511
Molecular FormulaC19H18N4O7S
Molecular Weight446.44 g/mol
Exact Mass446.09
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C19H18N4O7S/c1-2-10-31(27,28)22-15-5-3-4-14(11-15)19(24)29-12-17-20-21-18(30-17)13-6-8-16(9-7-13)23(25)26/h3-9,11,22H,2,10,12H2,1H3
InChIKeyXOLVAFXSXIVLOJ-UHFFFAOYSA-N
XLogP3.15
TPSA154.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.15
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-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499325
[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 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55309780
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968214
[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-formylbenzoate
CID 7669153
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(carbamoylamino)benzoate
CID 26178971
[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 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55459852
(2-phenyl-1,3-oxazol-4-yl)methyl 3-(propylsulfonylamino)benzoate
CID 55553535

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate (CID 55552511) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1cccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate?
The InChIKey is XOLVAFXSXIVLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7S/c1-2-10-31(27,28)22-15-5-3-4-14(11-15)19(24)29-12-17-20-21-18(30-17)13-6-8-16(9-7-13)23(25)26/h3-9,11,22H,2,10,12H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate has a molecular weight of 446.44 g/mol, XLogP of 3.15, 9 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-(propylsulfonylamino)benzoate is sourced from PubChem (CID 55552511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).