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2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide
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ChemBase ID:
312999
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Molecular Formular:
C12H14Cl2FNO4S
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Molecular Mass:
358.2132632
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Monoisotopic Mass:
357.00046251
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SMILES and InChIs
SMILES:
c1(ccc(cc1)[C@H]([C@H](NC(=O)C(Cl)Cl)CF)O)S(=O)(=O)C
Canonical SMILES:
FC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl
InChI:
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1
InChIKey:
AYIRNRDRBQJXIF-NXEZZACHSA-N
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Cite this record
CBID:312999 http://www.chembase.cn/molecule-312999.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide
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IUPAC Traditional name
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.8353424
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.65278643
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LogD (pH = 7.4)
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0.15264378
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Log P
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0.67011964
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Molar Refractivity
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78.1875 cm3
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Polarizability
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31.014837 Å3
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Polar Surface Area
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83.47 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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Others
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Show
data source
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Salt Data
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Free Base
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent