3-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl}aniline

• ChemBase ID: 76826
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: N1([C@@H]2C[C@](C1)(CC(C2)(C)C)C)S(=O)(=O)c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N1C[C@]2(C[C@@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C16H24N2O2S/c1-15(2)8-13-9-16(3,10-15)11-18(13)21(19,20)14-6-4-5-12(17)7-14/h4-7,13H,8-11,17H2,1-3H3/t13?,16-/m0/s1
• InChIKey: SBJAAFMZXQXSCV-VYIIXAMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl}aniline
• IUPAC Traditional name: 3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-ylsulfonyl]aniline
• Synonyms: 3-[(1,3,3-Trimethyl-6-azabicyclo[3.2.1]oct-6-yl)sulphonyl]aniline

Database IDs

• MDL Number: MFCD09038707
• PubChem SID: 162041728
• PubChem CID: 7124624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4084933
• LogD (pH = 7.4): 2.4089065
• Log P: 2.4089117
• Molar Refractivity: 85.2847 cm^3
• Polarizability: 33.6983 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant