Aprocitentan
C16H14Br2N6O4S
1103522-45-7 Copyright (C) 2024 ACS
 29 31  0  0  0  0  0  0  0  0999 V2000
    8.0023    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9302    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0000    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    8.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    3.8501    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    6.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
 10 23  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <cas.rn>
1103522-45-7

> <cas.index.name>
Sulfamide, N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-

> <molecular.formula>
C16H14Br2N6O4S

> <molecular.weight>
546.19

> <boiling.point.predicted>
705.028±70.00 °C    Press: 760.00 Torr

> <density.predicted>
1.842±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.667±0.50    Most Acidic Temp: 25 °C

$$$$
