N-(3-aminopropyl)-5-chloronaphthalene-2-sulfonamide hydrochloride

• ChemBase ID: 85336
• Molecular Formular: C13H16Cl2N2O2S
• Molecular Mass: 335.24934
• Monoisotopic Mass: 334.03095412
• SMILES: S(=O)(=O)(c1ccc2c(c1)cccc2Cl)NCCCN.Cl
• Canonical SMILES: NCCCNS(=O)(=O)c1ccc2c(c1)cccc2Cl.Cl
• InChI: InChI=1S/C13H15ClN2O2S.ClH/c14-13-4-1-3-10-9-11(5-6-12(10)13)19(17,18)16-8-2-7-15;/h1,3-6,9,16H,2,7-8,15H2;1H
• InChIKey: FUWAUAFPQCITAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-5-chloronaphthalene-2-sulfonamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-5-chloronaphthalene-2-sulfonamide hydrochloride
• Synonyms: N-(3-Aminopropyl)-5-chloro-2-naphthalenesulfonamide Hydrochloride; N-(3-Aminopropyl)-5-chloronaphthalene-2-sulphonamide hydrochloride

Database IDs

• CAS Number: 210049-20-0
• MDL Number: MFCD03094635
• PubChem SID: 162072452
• PubChem CID: 44118863

CALCULATED PROPERTIES

• Acid pKa: 10.245851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3474251
• LogD (pH = 7.4): -0.60154694
• Log P: 1.2564604
• Molar Refractivity: 77.1828 cm^3
• Polarizability: 32.025124 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

REFERENCES

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