4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide

C18H14N4O6S — CID 6889259

IUPAC4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide
SMILESNS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C18H14N4O6S/c19-29(26,27)16-8-3-12(4-9-16)17-10-7-15(28-17)11-20-21-18(23)13-1-5-14(6-2-13)22(24)25/h1-11H,(H,21,23)(H2,19,26,27)/b20-11+
InChIKeyAFHQGDKTNRIJDR-RGVLZGJSSA-N
MW414.40 g/mol
LogP2.27
Rot. Bonds6

About 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide

4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 6889259) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide
PubChem CID6889259
Molecular FormulaC18H14N4O6S
Molecular Weight414.40 g/mol
Exact Mass414.06
IUPAC Name4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide
SMILESNS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C18H14N4O6S/c19-29(26,27)16-8-3-12(4-9-16)17-10-7-15(28-17)11-20-21-18(23)13-1-5-14(6-2-13)22(24)25/h1-11H,(H,21,23)(H2,19,26,27)/b20-11+
InChIKeyAFHQGDKTNRIJDR-RGVLZGJSSA-N
XLogP2.27
TPSA157.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide (CID 6889259) is 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide is NS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is AFHQGDKTNRIJDR-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H14N4O6S/c19-29(26,27)16-8-3-12(4-9-16)17-10-7-15(28-17)11-20-21-18(23)13-1-5-14(6-2-13)22(24)25/h1-11H,(H,21,23)(H2,19,26,27)/b20-11+.
What are the key properties of 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide?
4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 414.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-[5-(4-sulfamoylphenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 6889259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).