2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid

C14H13N3O4S — CID 20606413

IUPAC2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C14H13N3O4S/c1-10(18)11-6-7-14(15-8-11)17-16-9-12-4-2-3-5-13(12)22(19,20)21/h2-9H,1H3,(H,15,17)(H,19,20,21)/b16-9+
InChIKeyNDIWGFXKZZCZOM-CXUHLZMHSA-N
MW319.34 g/mol
LogP1.98
Rot. Bonds5

About 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid

2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 20606413) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID20606413
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid
SMILESCC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C14H13N3O4S/c1-10(18)11-6-7-14(15-8-11)17-16-9-12-4-2-3-5-13(12)22(19,20)21/h2-9H,1H3,(H,15,17)(H,19,20,21)/b16-9+
InChIKeyNDIWGFXKZZCZOM-CXUHLZMHSA-N
XLogP1.98
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid 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 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid (CID 20606413) is 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid is CC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.
What is the InChIKey of 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is NDIWGFXKZZCZOM-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-10(18)11-6-7-14(15-8-11)17-16-9-12-4-2-3-5-13(12)22(19,20)21/h2-9H,1H3,(H,15,17)(H,19,20,21)/b16-9+.
What are the key properties of 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 319.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 20606413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).