(αS)-N-[4-[[(1,1-Dimethylethyl)amino]sulfonyl]phenyl]-α-[(4-fluorobenzoyl)ami...
C26H28FN3O4S
2242582-40-5 Copyright (C) 2025 ACS
 35 37  0  0  1  0  0  0  0  0999 V2000
    2.8738    3.8500    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.5400    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    2.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8747    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    8.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2096   10.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5443    6.1600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8747    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5411   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5432    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2105    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2105    6.9300    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
  1  4  2  0  0  0  0
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  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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M  END
> <cas.rn>
2242582-40-5

> <ca.index.name>
Benzenepropanamide, N-[4-[[(1,1-dimethylethyl)amino]sulfonyl]phenyl]-α-[(4-fluorobenzoyl)amino]-, (αS)-

> <molecular.formula>
C26H28FN3O4S

> <smiles.canonical>
O=C(NC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(C)(C)C)CC=2C=CC=CC2)C3=CC=C(F)C=C3

> <smiles.isomeric>
S(NC(C)(C)C)(=O)(=O)C1=CC=C(NC([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=C(F)C=C3)=O)C=C1

> <molecular.weight>
497.58

> <density.predicted>
1.278±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.995±0.10    Most Acidic Temp: 25 °C

$$$$
