[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate

C19H18N4O8S — CID 55323817

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NC(C)C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H18N4O8S/c1-12(22-32(27,28)16-9-7-15(29-2)8-10-16)19(24)30-11-17-20-21-18(31-17)13-3-5-14(6-4-13)23(25)26/h3-10,12,22H,11H2,1-2H3
InChIKeyNTFASZGXGRLMCH-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.06
Rot. Bonds9

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55323817) has the molecular formula C19H18N4O8S and a molecular weight of 462.44 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55323817
Molecular FormulaC19H18N4O8S
Molecular Weight462.44 g/mol
Exact Mass462.08
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NC(C)C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C19H18N4O8S/c1-12(22-32(27,28)16-9-7-15(29-2)8-10-16)19(24)30-11-17-20-21-18(31-17)13-3-5-14(6-4-13)23(25)26/h3-10,12,22H,11H2,1-2H3
InChIKeyNTFASZGXGRLMCH-UHFFFAOYSA-N
XLogP2.06
TPSA163.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 2-[(4-methoxybenzoyl)amino]acetate
CID 35779425
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321964
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7146997
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
[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 4-propan-2-yloxybenzoate
CID 7193284
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772263
[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-(ethylsulfamoyl)benzoate
CID 55475604
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate
CID 9327949
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309342
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
CID 7980561

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55323817) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)NC(C)C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is NTFASZGXGRLMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O8S/c1-12(22-32(27,28)16-9-7-15(29-2)8-10-16)19(24)30-11-17-20-21-18(31-17)13-3-5-14(6-4-13)23(25)26/h3-10,12,22H,11H2,1-2H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 462.44 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 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 2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55323817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).