N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]benzamide

• ChemBase ID: 160962
• Molecular Formular: C17H18FNO4S
• Molecular Mass: 351.3925232
• Monoisotopic Mass: 351.09405728
• SMILES: c1cc(ccc1[C@H]([C@H](NC(=O)c1ccccc1)CF)O)S(=O)(=O)C
• Canonical SMILES: FC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H18FNO4S/c1-24(22,23)14-9-7-12(8-10-14)16(20)15(11-18)19-17(21)13-5-3-2-4-6-13/h2-10,15-16,20H,11H2,1H3,(H,19,21)/t15-,16-/m1/s1
• InChIKey: MUYIXUSIKJZXBP-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]benzamide
• IUPAC Traditional name: N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]benzamide
• Synonyms: N-Benzoyl Florfenicol Amine

Database IDs

• PubChem SID: 162255097
• PubChem CID: 29972644

CALCULATED PROPERTIES

• Acid pKa: 13.59862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2427655
• LogD (pH = 7.4): 1.2427654
• Log P: 1.2427658
• Molar Refractivity: 88.8822 cm^3
• Polarizability: 34.624706 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B208180

Florfenicol Amine derivative.