N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

• ChemBase ID: 4085
• Molecular Formular: C16H21ClN2O2S
• Molecular Mass: 340.86814
• Monoisotopic Mass: 340.1012266
• SMILES: S(=O)(=O)(NCCCCCCN)c1cccc2c1cccc2Cl
• Canonical SMILES: NCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl
• InChI: InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
• InChIKey: IDEHCMNLNCJQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide
• IUPAC Traditional name: C16H21ClN2O2S
• Synonyms: N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide

Database IDs

• PubChem SID: 160967518; 46506532
• PubChem CID: 5681

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.721942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04439691
• LogD (pH = 7.4): 0.5289378
• Log P: 2.4452639
• Molar Refractivity: 91.0294 cm^3
• Polarizability: 37.554585 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.49
• LOG S: -5.3
• Solubility (Water): 1.72e-03 g/l

DETAILS

DrugBank - DB04513

Drug information: experimental