4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide

C12H12N4O3S — CID 136502429

IUPAC4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cccn[n+]2[O-])cc1
InChIInChI=1S/C12H12N4O3S/c1-10-4-6-12(7-5-10)20(18,19)15-13-9-11-3-2-8-14-16(11)17/h2-9,15H,1H3/b13-9+
InChIKeyRFAMANYTINQNFJ-UKTHLTGXSA-N
MW292.32 g/mol
LogP0.34
Rot. Bonds4

About 4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide

4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide (PubChem CID 136502429) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide
PubChem CID136502429
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cccn[n+]2[O-])cc1
InChIInChI=1S/C12H12N4O3S/c1-10-4-6-12(7-5-10)20(18,19)15-13-9-11-3-2-8-14-16(11)17/h2-9,15H,1H3/b13-9+
InChIKeyRFAMANYTINQNFJ-UKTHLTGXSA-N
XLogP0.34
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 ≤ 50.34
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 4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide (CID 136502429) is 4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cccn[n+]2[O-])cc1.
What is the InChIKey of 4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide?
The InChIKey is RFAMANYTINQNFJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-10-4-6-12(7-5-10)20(18,19)15-13-9-11-3-2-8-14-16(11)17/h2-9,15H,1H3/b13-9+.
What are the key properties of 4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide?
4-methyl-N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide has a molecular weight of 292.32 g/mol, XLogP of 0.34, 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)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 136502429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).