N-(10-aminodecyl)-5-chloronaphthalene-1-sulfonamide hydrochloride

• ChemBase ID: 74003
• Molecular Formular: C20H30Cl2N2O2S
• Molecular Mass: 433.4354
• Monoisotopic Mass: 432.14050457
• SMILES: Clc1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCN.Cl
• Canonical SMILES: NCCCCCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl.Cl
• InChI: InChI=1S/C20H29ClN2O2S.ClH/c21-19-13-9-12-18-17(19)11-10-14-20(18)26(24,25)23-16-8-6-4-2-1-3-5-7-15-22;/h9-14,23H,1-8,15-16,22H2;1H
• InChIKey: XDJCAQBTSCRBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(10-aminodecyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(10-aminodecyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
• Synonyms: N-(10-Aminodecyl)-5-chloro-1-naphthalenesulfonamide Monoydrochloride; N-(10-Aminodecyl)-5-chloro-1-naphthalenesulfonamide Hydrochloride; 1-[(10-Aminodec-1-yl)sulphamoyl]-5-chloronaphthalene; N-(10-Aminodec-1-yl)-5-chloronaphthalene-1-sulphonamide hydrochloride

Database IDs

• CAS Number: 79127-24-5
• MDL Number: MFCD00209822
• PubChem SID: 162038922
• PubChem CID: 44119113

CALCULATED PROPERTIES

• Acid pKa: 9.721942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8226715
• LogD (pH = 7.4): 2.3072124
• Log P: 4.2235384
• Molar Refractivity: 109.4334 cm^3
• Polarizability: 44.927452 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: White to Pale Yellow Solid
• Melting Point: 186-188°C; 186-188°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Store at -20°C

DETAILS

Toronto Research Chemicals - A603750

Naphthalenesulfonamides derivatives are neoplasm inhibitors.

REFERENCES

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