6-cyanopyridine-3-sulfonyl chloride

• ChemBase ID: 165132
• Molecular Formular: C6H3ClN2O2S
• Molecular Mass: 202.61822
• Monoisotopic Mass: 201.96037603
• SMILES: c1(ccc(nc1)C#N)S(=O)(=O)Cl
• Canonical SMILES: N#Cc1ccc(cn1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClN2O2S/c7-12(10,11)6-2-1-5(3-8)9-4-6/h1-2,4H
• InChIKey: PIOYFAYYJPORLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyanopyridine-3-sulfonyl chloride
• IUPAC Traditional name: 6-cyanopyridine-3-sulfonyl chloride
• Synonyms: 6-Cyano-3-pyridinesulfonyl Chloride; 2-Cyano-5-pyridinesulfonyl Chloride; 6-Cyanopyridine-3-sulfonyl Chloride

Database IDs

• CAS Number: 928139-31-5
• MDL Number: MFCD13188944
• PubChem SID: 162259265
• PubChem CID: 47003190

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9438229
• LogD (pH = 7.4): 0.9438229
• Log P: 0.9438229
• Molar Refractivity: 43.4449 cm^3
• Polarizability: 17.450203 Å^3
• Polar Surface Area: 70.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): -1.499

Product Information

• Purity: 95%; 98%

DETAILS

Toronto Research Chemicals - C982155

An intermediate in the preparation of heterocyclic sulfonamide compounds as Edg-1 antagonists useful in the treatment of cancer.

REFERENCES

• Casini, A., et al.: Curr. Cancer Drug Targets, 2, 55 (2002)
• Lebegue, N., et al.: J. Med. Chem., 48, 7363 (2002)