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

C13H14N4O3S — CID 6399314

IUPAC4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc[n+]([O-])n1
InChIInChI=1S/C13H14N4O3S/c1-10-5-7-12(8-6-10)21(19,20)16-14-11(2)13-4-3-9-17(18)15-13/h3-9,16H,1-2H3/b14-11+
InChIKeyNIYVXGKMCFCMBB-SDNWHVSQSA-N
MW306.35 g/mol
LogP0.73
Rot. Bonds4

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

4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (PubChem CID 6399314) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
PubChem CID6399314
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc[n+]([O-])n1
InChIInChI=1S/C13H14N4O3S/c1-10-5-7-12(8-6-10)21(19,20)16-14-11(2)13-4-3-9-17(18)15-13/h3-9,16H,1-2H3/b14-11+
InChIKeyNIYVXGKMCFCMBB-SDNWHVSQSA-N
XLogP0.73
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.73
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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Related Compounds

N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide
CID 136502428
4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide
CID 136502429
3-Methyl-1-(4-methylphenyl)sulfonylpyrazole
CID 785585
1-[(4-Ethylphenyl)sulfonyl]-3-methylpyrazole
CID 42588626
1-(4-Methylphenyl)sulfonyl-3-phenylpyrazole
CID 12588997
N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6399313
2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6399315
4-nitro-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6399316
N-fluoro-N-(methoxymethyl)-2-pyridazin-3-ylbenzenesulfonamide
CID 142788147
2,4,6-trimethyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6413209
4-methyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6413284
N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6413412

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (CID 6399314) is 4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide is C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc[n+]([O-])n1.
What is the InChIKey of 4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is NIYVXGKMCFCMBB-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-10-5-7-12(8-6-10)21(19,20)16-14-11(2)13-4-3-9-17(18)15-13/h3-9,16H,1-2H3/b14-11+.
What are the key properties of 4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 306.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 6399314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).