2,2-dichloro-N-[(1R,2R)-3-{[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]amino}-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

• ChemBase ID: 169009
• Molecular Formular: C22H27Cl2FN2O7S2
• Molecular Mass: 585.4933832
• Monoisotopic Mass: 584.06207679
• SMILES: c1cc(ccc1[C@H]([C@H](NC(=O)C(Cl)Cl)CN[C@H]([C@H](c1ccc(cc1)S(=O)(=O)C)O)CF)O)S(=O)(=O)C
• Canonical SMILES: FC[C@@H]([C@H](c1ccc(cc1)S(=O)(=O)C)O)NC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C22H27Cl2FN2O7S2/c1-35(31,32)15-7-3-13(4-8-15)19(28)17(11-25)26-12-18(27-22(30)21(23)24)20(29)14-5-9-16(10-6-14)36(2,33)34/h3-10,17-21,26,28-29H,11-12H2,1-2H3,(H,27,30)/t17-,18+,19-,20+/m0/s1
• InChIKey: NTEBOBDBTQMWKF-ZGXWSNOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-[(1R,2R)-3-{[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]amino}-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide
• IUPAC Traditional name: 2,2-dichloro-N-[(1R,2R)-3-{[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]amino}-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide
• Synonyms: 2,2-Dichloro-N-[(1R,2R)-1-[[[(1R,2S)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]amino]methyl]-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide; Florfenicol Dimer Impurity

Database IDs

• PubChem SID: 162263141
• PubChem CID: 71316774

CALCULATED PROPERTIES

• Acid pKa: 7.8813887
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.778912
• LogD (pH = 7.4): 0.035201106
• Log P: 0.037188392
• Molar Refractivity: 135.1608 cm^3
• Polarizability: 54.212852 Å^3
• Polar Surface Area: 149.87 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F405780

An impurity of Florfenicol (F405750).