2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide

C15H18N4O3S — CID 6399315

IUPAC2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc[n+]([O-])n1
InChIInChI=1S/C15H18N4O3S/c1-10-8-11(2)15(12(3)9-10)23(21,22)18-16-13(4)14-6-5-7-19(20)17-14/h5-9,18H,1-4H3/b16-13+
InChIKeyAUWDZKJNJNBFAD-DTQAZKPQSA-N
MW334.40 g/mol
LogP1.34
Rot. Bonds4

About 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide

2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (PubChem CID 6399315) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
PubChem CID6399315
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
SMILESC/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc[n+]([O-])n1
InChIInChI=1S/C15H18N4O3S/c1-10-8-11(2)15(12(3)9-10)23(21,22)18-16-13(4)14-6-5-7-19(20)17-14/h5-9,18H,1-4H3/b16-13+
InChIKeyAUWDZKJNJNBFAD-DTQAZKPQSA-N
XLogP1.34
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.34
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
1-Aminopyridazin-1-ium 2,4,6-trimethylbenzene-1-sulfonate
CID 12633442
N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6399313
4-methyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
CID 6399314
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
2-(aminomethyl)-5-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089464
4-(aminomethyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089525
3-(aminomethyl)-4-fluoro-5-methyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089556

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (CID 6399315) is 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide is C/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc[n+]([O-])n1.
What is the InChIKey of 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is AUWDZKJNJNBFAD-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-10-8-11(2)15(12(3)9-10)23(21,22)18-16-13(4)14-6-5-7-19(20)17-14/h5-9,18H,1-4H3/b16-13+.
What are the key properties of 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[(E)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 6399315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).