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

• ChemBase ID: 259267
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: S(=O)(=O)(NC1CN2CCC1CC2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C13H19N3O2S/c14-11-2-1-3-12(8-11)19(17,18)15-13-9-16-6-4-10(13)5-7-16/h1-3,8,10,13,15H,4-7,9,14H2
• InChIKey: MTWKNDTXNZTXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728788
• PubChem SID: 164315177
• PubChem CID: 16782089

CALCULATED PROPERTIES

• Acid pKa: 10.244979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.26897
• LogD (pH = 7.4): 0.16820605
• Log P: 0.3496757
• Molar Refractivity: 75.7833 cm^3
• Polarizability: 29.7115 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.675

Product Information

• Purity: 95%