N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide

C17H14N4O6S — CID 43978011

IUPACN-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide
SMILESCCS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H14N4O6S/c1-2-28(25,26)12-9-7-11(8-10-12)16-19-20-17(27-16)18-15(22)13-5-3-4-6-14(13)21(23)24/h3-10H,2H2,1H3,(H,18,20,22)
InChIKeyVWPYARFWQOIJTK-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.69
Rot. Bonds6

About N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide

N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide (PubChem CID 43978011) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide
PubChem CID43978011
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC NameN-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide
SMILESCCS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H14N4O6S/c1-2-28(25,26)12-9-7-11(8-10-12)16-19-20-17(27-16)18-15(22)13-5-3-4-6-14(13)21(23)24/h3-10H,2H2,1H3,(H,18,20,22)
InChIKeyVWPYARFWQOIJTK-UHFFFAOYSA-N
XLogP2.69
TPSA145.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylbenzamide
CID 43978010
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]naphthalene-1-carboxamide
CID 43978016
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylsulfanylbenzamide
CID 43978062
2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972415
4-ethylsulfonyl-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16854620
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,4-difluorobenzamide
CID 43977940
2,4-dichloro-N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977959
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]naphthalene-2-carboxamide
CID 43978018
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43978019
2-ethylsulfonyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972467
2-(benzenesulfonyl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41028297
4-ethylsulfonyl-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7295297

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide (CID 43978011) is N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide is CCS(=O)(=O)c1ccc(-c2nnc(NC(=O)c3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is VWPYARFWQOIJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-2-28(25,26)12-9-7-11(8-10-12)16-19-20-17(27-16)18-15(22)13-5-3-4-6-14(13)21(23)24/h3-10H,2H2,1H3,(H,18,20,22).
What are the key properties of N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide?
N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 402.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 43978011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).