4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide

C12H11N5O5S — CID 6399316

IUPAC4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1
InChIInChI=1S/C12H11N5O5S/c1-9(12-3-2-8-16(18)14-12)13-15-23(21,22)11-6-4-10(5-7-11)17(19)20/h2-8,15H,1H3/b13-9+
InChIKeyYYCPWJDTMANMDX-UKTHLTGXSA-N
MW337.32 g/mol
LogP0.33
Rot. Bonds5

About 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide

4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (PubChem CID 6399316) has the molecular formula C12H11N5O5S and a molecular weight of 337.32 g/mol. Its IUPAC name is 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
PubChem CID6399316
Molecular FormulaC12H11N5O5S
Molecular Weight337.32 g/mol
Exact Mass337.05
IUPAC Name4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1
InChIInChI=1S/C12H11N5O5S/c1-9(12-3-2-8-16(18)14-12)13-15-23(21,22)11-6-4-10(5-7-11)17(19)20/h2-8,15H,1H3/b13-9+
InChIKeyYYCPWJDTMANMDX-UKTHLTGXSA-N
XLogP0.33
TPSA141.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (CID 6399316) is 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide is C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1.
What is the InChIKey of 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is YYCPWJDTMANMDX-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H11N5O5S/c1-9(12-3-2-8-16(18)14-12)13-15-23(21,22)11-6-4-10(5-7-11)17(19)20/h2-8,15H,1H3/b13-9+.
What are the key properties of 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 337.32 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 6399316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).