[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate

C13H12N2O4S — CID 54598389

IUPAC[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate
SMILESN/C(=N\OS(=O)(=O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H12N2O4S/c14-13(18-11-7-3-1-4-8-11)15-19-20(16,17)12-9-5-2-6-10-12/h1-10H,(H2,14,15)
InChIKeyRAEYHWPDRXPNDS-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.70
Rot. Bonds4

About [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate

[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate (PubChem CID 54598389) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate.

Molecular Properties

Compound Name[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate
PubChem CID54598389
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate
SMILESN/C(=N\OS(=O)(=O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H12N2O4S/c14-13(18-11-7-3-1-4-8-11)15-19-20(16,17)12-9-5-2-6-10-12/h1-10H,(H2,14,15)
InChIKeyRAEYHWPDRXPNDS-UHFFFAOYSA-N
XLogP1.70
TPSA90.98 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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate?
The IUPAC name of [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate (CID 54598389) is [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate.
What is the SMILES notation for [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate?
The canonical SMILES for [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate is N/C(=N\OS(=O)(=O)c1ccccc1)Oc1ccccc1.
What is the InChIKey of [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate?
The InChIKey is RAEYHWPDRXPNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c14-13(18-11-7-3-1-4-8-11)15-19-20(16,17)12-9-5-2-6-10-12/h1-10H,(H2,14,15).
What are the key properties of [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate?
[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate has a molecular weight of 292.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate is sourced from PubChem (CID 54598389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).