Oclacitinib
C15H23N5O2S
1208319-26-9 Copyright (C) 2024 ACS
 23 25  0  0  0  0  0  0  0  0999 V2000
    5.1454    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4802    4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8138    3.9774    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   13.1476    3.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5838    5.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0438    2.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4812    3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    3.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    3.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    2.4374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4791    3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129    4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    3.9774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
 18  1  1  1  0  0  0
  3  4  1  0  0  0  0
 23  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <cas.rn>
1208319-26-9

> <cas.index.name>
Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-, trans-

> <molecular.formula>
C15H23N5O2S

> <molecular.weight>
337.44

> <density.predicted>
1.317±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
11.590±0.40    Most Acidic Temp: 25 °C

$$$$
