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

C12H12N4O3S — CID 6399313

IUPACN-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccccc1)c1ccc[n+]([O-])n1
InChIInChI=1S/C12H12N4O3S/c1-10(12-8-5-9-16(17)14-12)13-15-20(18,19)11-6-3-2-4-7-11/h2-9,15H,1H3/b13-10+
InChIKeyIQDCMHOWMOVXQT-JLHYYAGUSA-N
MW292.32 g/mol
LogP0.42
Rot. Bonds4

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

N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (PubChem CID 6399313) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
PubChem CID6399313
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC NameN-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccccc1)c1ccc[n+]([O-])n1
InChIInChI=1S/C12H12N4O3S/c1-10(12-8-5-9-16(17)14-12)13-15-20(18,19)11-6-3-2-4-7-11/h2-9,15H,1H3/b13-10+
InChIKeyIQDCMHOWMOVXQT-JLHYYAGUSA-N
XLogP0.42
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (CID 6399313) is N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide is C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc[n+]([O-])n1.
What is the InChIKey of N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is IQDCMHOWMOVXQT-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-10(12-8-5-9-16(17)14-12)13-15-20(18,19)11-6-3-2-4-7-11/h2-9,15H,1H3/b13-10+.
What are the key properties of N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 292.32 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 6399313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).