[2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide

C14H10N4O2S — CID 15356759

IUPAC[2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide
SMILESN#CC(=C=[N-])[n+]1ccc(CS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C14H10N4O2S/c15-8-13(9-16)18-7-6-12(10-17-18)11-21(19,20)14-4-2-1-3-5-14/h1-7,10H,11H2
InChIKeyHTNQARVLDGLREE-UHFFFAOYSA-N
MW298.33 g/mol
LogP0.95
Rot. Bonds4

About [2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide

[2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide (PubChem CID 15356759) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is [2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide.

Molecular Properties

Compound Name[2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide
PubChem CID15356759
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name[2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide
SMILESN#CC(=C=[N-])[n+]1ccc(CS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C14H10N4O2S/c15-8-13(9-16)18-7-6-12(10-17-18)11-21(19,20)14-4-2-1-3-5-14/h1-7,10H,11H2
InChIKeyHTNQARVLDGLREE-UHFFFAOYSA-N
XLogP0.95
TPSA97.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide?
The IUPAC name of [2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide (CID 15356759) is [2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide.
What is the SMILES notation for [2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide?
The canonical SMILES for [2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide is N#CC(=C=[N-])[n+]1ccc(CS(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of [2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide?
The InChIKey is HTNQARVLDGLREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c15-8-13(9-16)18-7-6-12(10-17-18)11-21(19,20)14-4-2-1-3-5-14/h1-7,10H,11H2.
What are the key properties of [2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide?
[2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide has a molecular weight of 298.33 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonylmethyl)pyridazin-1-ium-1-yl]-2-cyanoethenylidene]azanide is sourced from PubChem (CID 15356759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).