(2S)-N-methyl-2-[(4-methylbenzenesulfonyl)oxy]-2-phenylacetamide

• ChemBase ID: 291585
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: O=S(=O)(c1ccc(C)cc1)O[C@@H](c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H](c1ccccc1)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)21-15(16(18)17-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3,(H,17,18)/t15-/m0/s1
• InChIKey: ZXULXMJUEFTWLC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-methyl-2-[(4-methylbenzenesulfonyl)oxy]-2-phenylacetamide
• IUPAC Traditional name: (2S)-N-methyl-2-[(4-methylbenzenesulfonyl)oxy]-2-phenylacetamide
• Synonyms: (S)-2-(Methylamino)-2-oxo-1-phenylethyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 871224-68-9
• MDL Number: MFCD11113021
• PubChem SID: 180677116
• PubChem CID: 57354974

CALCULATED PROPERTIES

• Acid pKa: 14.498513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8766809
• LogD (pH = 7.4): 2.8766809
• Log P: 2.8766809
• Molar Refractivity: 83.3654 cm^3
• Polarizability: 33.249496 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%