4-methyl-N-[(2S)-1-phenylpropan-2-yl]benzene-1-sulfonamide

• ChemBase ID: 178760
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: C([C@@H](NS(=O)(=O)c1ccc(cc1)C)C)c1ccccc1
• Canonical SMILES: C[C@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C16H19NO2S/c1-13-8-10-16(11-9-13)20(18,19)17-14(2)12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14-/m0/s1
• InChIKey: FQCCMNNCPYSHFV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(2S)-1-phenylpropan-2-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[(2S)-1-phenylpropan-2-yl]benzenesulfonamide
• Synonyms: (S)-4-Methyl-N-(1-methyl-2-phenylethyl)-benzenesulfonamide; 4-Methyl-N-[(1S)-1-methyl-2-phenylethyl]-benzenesulfonamide; (S)-N-Tosyl Amphetamine

Database IDs

• CAS Number: 34542-12-6
• PubChem SID: 164234670
• PubChem CID: 71752635

CALCULATED PROPERTIES

• Acid pKa: 10.393613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7460785
• LogD (pH = 7.4): 3.7456932
• Log P: 3.7460835
• Molar Refractivity: 81.9402 cm^3
• Polarizability: 32.482834 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T560000

Protected Amphetamine.