N-(2-aminoethyl)-5-chloronaphthalene-1-sulfonamide

• ChemBase ID: 105113
• Molecular Formular: C12H13ClN2O2S
• Molecular Mass: 284.76182
• Monoisotopic Mass: 284.03862635
• SMILES: NCCNS(=O)(=O)c1c2cccc(Cl)c2ccc1
• Canonical SMILES: NCCNS(=O)(=O)c1cccc2c1cccc2Cl
• InChI: InChI=1S/C12H13ClN2O2S/c13-11-5-1-4-10-9(11)3-2-6-12(10)18(16,17)15-8-7-14/h1-6,15H,7-8,14H2
• InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-chloronaphthalene-1-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-5-chloronaphthalene-1-sulfonamide
• Synonyms: A-3; N-(2-AMINOETHYL)-5-CHLORONAPHTHALENE-1-SULFONAMIDE

Database IDs

• PubChem SID: 162105866
• PubChem CID: 1960

CALCULATED PROPERTIES

• Acid pKa: 9.963666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.334827
• LogD (pH = 7.4): -0.114086114
• Log P: 1.252289
• Molar Refractivity: 72.3174 cm^3
• Polarizability: 30.188332 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158858

Purity: 98%
Inhibitor of PKA, PKG, MLCK, and protein kinase C.

REFERENCES

• Inagaki, M., et al., Mol. Pharmacol. , 29 : 577 (1986).