N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide hydrochloride

• ChemBase ID: 73884
• Molecular Formular: C14H18Cl2N2O2S
• Molecular Mass: 349.27592
• Monoisotopic Mass: 348.04660419
• SMILES: S(=O)(=O)(c1cc2cccc(c2cc1)Cl)NCCCCN.Cl
• Canonical SMILES: NCCCCNS(=O)(=O)c1ccc2c(c1)cccc2Cl.Cl
• InChI: InChI=1S/C14H17ClN2O2S.ClH/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16;/h3-7,10,17H,1-2,8-9,16H2;1H
• InChIKey: QKAALLVQBOLELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide hydrochloride
• IUPAC Traditional name: N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide hydrochloride
• Synonyms: N-(4-Aminobutyl)-5-chloro-2-naphthalenesulfonamide Monohydrochloride; W-13; N-(4-Aminobutyl)-5-chloronaphthalene-2-sulphonamide hydrochloride; N-(4-AMINOBUTYL)-5-CHLORO-2-NAPHTHALENESULFONAMIDE HYDROCHLORIDE

Database IDs

• CAS Number: 88519-57-7
• MDL Number: MFCD00058030
• PubChem SID: 162038803
• PubChem CID: 16760706

CALCULATED PROPERTIES

• Acid pKa: 10.29463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8366128
• LogD (pH = 7.4): -0.18734293
• Log P: 1.7279145
• Molar Refractivity: 81.8274 cm^3
• Polarizability: 33.866447 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Beige Solid
• Melting Point: 241-243°C

Safety Information

• Storage Condition: -20°C Freezer; 2-8°C
• Storage Warning: Irritant

DETAILS

MP Biomedicals - 02159690

Hydrochloride
A calmodulin antagonist.

Apollo Scientific Ltd - OR0200T

Binds to calmodulin and inhibits calcium-ion-calmodulin-regulated activities, including phosphodiesterase activation and myosin light chain kinase.

Toronto Research Chemicals - A602000

Calmodulin antagonist that binds to calmodulin and inhibits calcium-ion-calmodulin- regulated activities, including phosphodiesterase activation and myosin light chain kinase.

REFERENCES

• Stroble and Peterson, J. Pharm. Exp. Ther. , 263 : 186, (1992).
• Hidaka, H., et al.: Protein, Nuc. Acid and Enzyme, 26, 977 (1981)
• Hidaka, H., et al.: Mol. Pharm., 20, 571 (1981)
• Inagaki, et al.: Pharmacology, 27, 125 (1983)