N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide hydrochloride

• ChemBase ID: 78461
• Molecular Formular: C15H20Cl2N2O2S
• Molecular Mass: 363.3025
• Monoisotopic Mass: 362.06225425
• SMILES: Clc1cccc2c1cccc2S(=O)(=O)NCCCCCN.Cl
• Canonical SMILES: NCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl.Cl
• InChI: InChI=1S/C15H19ClN2O2S.ClH/c16-14-8-4-7-13-12(14)6-5-9-15(13)21(19,20)18-11-3-1-2-10-17;/h4-9,18H,1-3,10-11,17H2;1H
• InChIKey: PIIRROLPTDOPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
• Synonyms: N-(5-Aminopentyl)-5-chloro-1-naphthalenesulfonamide Hydrochloride; N-(5-Aminopentyl)-5-chloro-1-naphthalenesulfonamide hydrochloride; N-(5-Aminopentyl)-5-chloronaphthalene-1-sulphonamide hydrochloride; N-(5-氨基戊基)-5-氯-1-萘磺酰胺 盐酸盐

Database IDs

• CAS Number: 61714-24-7
• MDL Number: MFCD00058417
• PubChem SID: 162043228
• PubChem CID: 44118683

CALCULATED PROPERTIES

• Acid pKa: 9.72193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40017122
• LogD (pH = 7.4): 0.08438272
• Log P: 2.000704
• Molar Refractivity: 86.4284 cm^3
• Polarizability: 35.71226 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Slightly Off-White Powder
• Melting Point: 213-215°C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C15H19ClN2O2S · HCl

DETAILS

Apollo Scientific Ltd - OR1900T

A calmodulin antagonist.

Sigma Aldrich - A1671

Biochem/physiol Actions
A calmodulin antagonist.

Toronto Research Chemicals - A619000

A calmodulin antagonist.

REFERENCES

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