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

C15H18N4O3S — CID 6413209

IUPAC2,4,6-trimethyl-N-[(Z)-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-SSZFMOIBSA-N
MW334.40 g/mol
LogP1.34
Rot. Bonds4

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

2,4,6-trimethyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (PubChem CID 6413209) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide
PubChem CID6413209
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2,4,6-trimethyl-N-[(Z)-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-SSZFMOIBSA-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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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide (CID 6413209) is 2,4,6-trimethyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[(Z)-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-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is AUWDZKJNJNBFAD-SSZFMOIBSA-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-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide?
2,4,6-trimethyl-N-[(Z)-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-[(Z)-1-(1-oxidopyridazin-1-ium-3-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 6413209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).