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

C11H10N4O3S — CID 136502428

IUPACN-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1cccn[n+]1[O-])c1ccccc1
InChIInChI=1S/C11H10N4O3S/c16-15-10(5-4-8-13-15)9-12-14-19(17,18)11-6-2-1-3-7-11/h1-9,14H/b12-9+
InChIKeyDGVMTDCEONQPFW-FMIVXFBMSA-N
MW278.29 g/mol
LogP0.03
Rot. Bonds4

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

N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide (PubChem CID 136502428) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide
PubChem CID136502428
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC NameN-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide
SMILESO=S(=O)(N/N=C/c1cccn[n+]1[O-])c1ccccc1
InChIInChI=1S/C11H10N4O3S/c16-15-10(5-4-8-13-15)9-12-14-19(17,18)11-6-2-1-3-7-11/h1-9,14H/b12-9+
InChIKeyDGVMTDCEONQPFW-FMIVXFBMSA-N
XLogP0.03
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.03
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 N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide (CID 136502428) is N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide is O=S(=O)(N/N=C/c1cccn[n+]1[O-])c1ccccc1.
What is the InChIKey of N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide?
The InChIKey is DGVMTDCEONQPFW-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-15-10(5-4-8-13-15)9-12-14-19(17,18)11-6-2-1-3-7-11/h1-9,14H/b12-9+.
What are the key properties of N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide?
N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide has a molecular weight of 278.29 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-oxidopyridazin-2-ium-3-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 136502428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).