N-(5-aminopentyl)-5-chloronaphthalene-2-sulfonamide hydrochloride

• ChemBase ID: 78492
• Molecular Formular: C15H20Cl2N2O2S
• Molecular Mass: 363.3025
• Monoisotopic Mass: 362.06225425
• SMILES: S(=O)(=O)(c1ccc2c(c1)cccc2Cl)NCCCCCN.Cl
• Canonical SMILES: NCCCCCNS(=O)(=O)c1ccc2c(c1)cccc2Cl.Cl
• InChI: InChI=1S/C15H19ClN2O2S.ClH/c16-15-6-4-5-12-11-13(7-8-14(12)15)21(19,20)18-10-3-1-2-9-17;/h4-8,11,18H,1-3,9-10,17H2;1H
• InChIKey: VFBVMUPRNSZJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-aminopentyl)-5-chloronaphthalene-2-sulfonamide hydrochloride
• IUPAC Traditional name: N-(5-aminopentyl)-5-chloronaphthalene-2-sulfonamide hydrochloride
• Synonyms: N-(5-Aminopentyl)-5-chloro-2-naphthalenesulfonamide Hydrochloride; N-(5-Aminopentyl)-5-chloronaphthalene-2-sulphonamide hydrochloride

Database IDs

• CAS Number: 118896-95-0
• MDL Number: MFCD00078866
• PubChem SID: 162043258
• PubChem CID: 44118684

CALCULATED PROPERTIES

• Acid pKa: 9.830026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4009687
• LogD (pH = 7.4): 0.06350564
• Log P: 2.0448446
• Molar Refractivity: 86.4284 cm^3
• Polarizability: 35.7083 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >190°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Apollo Scientific Ltd - OR1950T

A calmodulin antagonist.

Toronto Research Chemicals - A619500

A calmodulin antagonist.

REFERENCES

• Hidaka, H., et al.: Proc. Nat. Acad. Sci. USA., 78, 4354 (1981)