4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}benzene-1-sulfonamide

• ChemBase ID: 257922
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: S(=O)(=O)(NC1CN2CCC1CC2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C13H19N3O2S/c14-11-1-3-12(4-2-11)19(17,18)15-13-9-16-7-5-10(13)6-8-16/h1-4,10,13,15H,5-9,14H2
• InChIKey: OZKIEZRLGUKZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}benzenesulfonamide
• Synonyms: 4-amino-N-1-azabicyclo[2.2.2]oct-3-ylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09727794
• PubChem SID: 164313832
• PubChem CID: 16781100

CALCULATED PROPERTIES

• Acid pKa: 10.922708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2706187
• LogD (pH = 7.4): 0.16804121
• Log P: 0.3496757
• Molar Refractivity: 75.7833 cm^3
• Polarizability: 29.71067 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.675

Product Information

• Purity: 95%