N-(3-aminopropyl)-5-chloronaphthalene-1-sulfonamide hydrochloride

• ChemBase ID: 85286
• Molecular Formular: C13H16Cl2N2O2S
• Molecular Mass: 335.24934
• Monoisotopic Mass: 334.03095412
• SMILES: Clc1cccc2c1cccc2S(=O)(=O)NCCCN.Cl
• Canonical SMILES: NCCCNS(=O)(=O)c1cccc2c1cccc2Cl.Cl
• InChI: InChI=1S/C13H15ClN2O2S.ClH/c14-12-6-1-5-11-10(12)4-2-7-13(11)19(17,18)16-9-3-8-15;/h1-2,4-7,16H,3,8-9,15H2;1H
• InChIKey: QREFPAWBKYKLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
• Synonyms: N-(3-Aminopropyl)-5-chloro-1-naphthalenesulfonamide Hydrochloride; N-(3-Aminopropyl)-5-chloronaphthalene-1-sulphonamide hydrochloride

Database IDs

• CAS Number: 78957-86-5
• MDL Number: MFCD00269901
• PubChem SID: 162072402
• PubChem CID: 44118862

CALCULATED PROPERTIES

• Acid pKa: 10.139305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3466432
• LogD (pH = 7.4): -0.5909396
• Log P: 1.1970476
• Molar Refractivity: 77.1828 cm^3
• Polarizability: 32.029057 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)