N-(6-aminohexyl)naphthalene-1-sulfonamide hydrochloride

• ChemBase ID: 75168
• Molecular Formular: C16H23ClN2O2S
• Molecular Mass: 342.88402
• Monoisotopic Mass: 342.11687667
• SMILES: S(=O)(=O)(c1cccc2c1cccc2)NCCCCCCN.Cl
• Canonical SMILES: NCCCCCCNS(=O)(=O)c1cccc2c1cccc2.Cl
• InChI: InChI=1S/C16H22N2O2S.ClH/c17-12-5-1-2-6-13-18-21(19,20)16-11-7-9-14-8-3-4-10-15(14)16;/h3-4,7-11,18H,1-2,5-6,12-13,17H2;1H
• InChIKey: HOCSVIGHWPLMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-aminohexyl)naphthalene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(6-aminohexyl)naphthalene-1-sulfonamide hydrochloride
• Synonyms: N-(6-Aminohexyl)-1-naphthalenesulphonamide hydrochloride; W-5; N-(6-Aminohexyl)-1-naphthalenesulfonamide Hydrochloride

Database IDs

• CAS Number: 61714-25-8
• MDL Number: MFCD00058043
• PubChem SID: 162040086
• PubChem CID: 173829

CALCULATED PROPERTIES

• Acid pKa: 9.741978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5598108
• LogD (pH = 7.4): -0.0792943
• Log P: 1.8492074
• Molar Refractivity: 86.2246 cm^3
• Polarizability: 35.704704 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 150-152°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Apollo Scientific Ltd - OR1100T

Calmodulin antagonist that binds to calmodulin & inhibits calcium-ion-calmodium-regulated activites, including phosphodiesterase activation & myosin light chain kinase

Toronto Research Chemicals - A611000

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

REFERENCES

• Hidaka, H., et al.: Protein, Nuc. Acid and Enzyme, 26, 977 (1981)