4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide

C13H13N3O6S — CID 6904148

IUPAC4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H13N3O6S/c1-2-21-10-3-6-12(7-4-10)23(19,20)15-14-9-11-5-8-13(22-11)16(17)18/h3-9,15H,2H2,1H3/b14-9+
InChIKeyNBBUFDYODGBQRV-NTEUORMPSA-N
MW339.33 g/mol
LogP1.90
Rot. Bonds7

About 4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide

4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide (PubChem CID 6904148) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is 4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
PubChem CID6904148
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Name4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H13N3O6S/c1-2-21-10-3-6-12(7-4-10)23(19,20)15-14-9-11-5-8-13(22-11)16(17)18/h3-9,15H,2H2,1H3/b14-9+
InChIKeyNBBUFDYODGBQRV-NTEUORMPSA-N
XLogP1.90
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide (CID 6904148) is 4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The InChIKey is NBBUFDYODGBQRV-NTEUORMPSA-N. The full InChI is InChI=1S/C13H13N3O6S/c1-2-21-10-3-6-12(7-4-10)23(19,20)15-14-9-11-5-8-13(22-11)16(17)18/h3-9,15H,2H2,1H3/b14-9+.
What are the key properties of 4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide has a molecular weight of 339.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6904148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).