Cyclohexanecarboxylic acid, 2-[4-[[(1,2-dimethyl-1H-benzimidazol-5-yl)sulfony...
C31H30F4N4O5S
3064599-36-3 Copyright (C) 2025 ACS
 45 49  0  0  1  0  0  0  0  0999 V2000
   10.6694    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0020    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378    5.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6714    4.6200    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   17.3378    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9014    3.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.7700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    4.0564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    6.7236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6131    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5822    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6694    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0031    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3356    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3356    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0009    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3389    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6725    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3389    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6725    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1372    4.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1372    1.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0422    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 20  1  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 22  4  1  1  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 37  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
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 38 40  2  0  0  0  0
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 40 42  1  0  0  0  0
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 41 42  2  0  0  0  0
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 44 45  1  0  0  0  0
M  END
> <cas.rn>
3064599-36-3

> <cas.index.name>
Cyclohexanecarboxylic acid, 2-[4-[[(1,2-dimethyl-1H-benzimidazol-5-yl)sulfonyl]methylamino]phenyl]-6-[[[2-fluoro-4-(trifluoromethyl)phenyl]amino]carbonyl]-, (1R,2S,6R)-

> <molecular.formula>
C31H30F4N4O5S

> <molecular.weight>
646.65

> <density.predicted>
1.452±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.979±0.50    Most Acidic Temp: 25 °C

$$$$
