[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

C16H15N5O7S — CID 55459852

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n(C)c1
InChIInChI=1S/C16H15N5O7S/c1-17-29(25,26)12-7-13(20(2)8-12)16(22)27-9-14-18-19-15(28-14)10-3-5-11(6-4-10)21(23)24/h3-8,17H,9H2,1-2H3
InChIKeyDMFIOQUHGIMACG-UHFFFAOYSA-N
MW421.39 g/mol
LogP1.25
Rot. Bonds7

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (PubChem CID 55459852) has the molecular formula C16H15N5O7S and a molecular weight of 421.39 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
PubChem CID55459852
Molecular FormulaC16H15N5O7S
Molecular Weight421.39 g/mol
Exact Mass421.07
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n(C)c1
InChIInChI=1S/C16H15N5O7S/c1-17-29(25,26)12-7-13(20(2)8-12)16(22)27-9-14-18-19-15(28-14)10-3-5-11(6-4-10)21(23)24/h3-8,17H,9H2,1-2H3
InChIKeyDMFIOQUHGIMACG-UHFFFAOYSA-N
XLogP1.25
TPSA159.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 51.25
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 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 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499325
[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 5-sulfamoylfuran-2-carboxylate
CID 55643982
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323817
[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 2,3-dimethylbenzoate
CID 7968214
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
CID 86887026
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (CID 55459852) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is CNS(=O)(=O)c1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n(C)c1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The InChIKey is DMFIOQUHGIMACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O7S/c1-17-29(25,26)12-7-13(20(2)8-12)16(22)27-9-14-18-19-15(28-14)10-3-5-11(6-4-10)21(23)24/h3-8,17H,9H2,1-2H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate has a molecular weight of 421.39 g/mol, XLogP of 1.25, 7 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 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 55459852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).