Sumatriptan
C14H21N3O2S
103628-46-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 9.5808 3.1884 0.0 0
M  V30 2 C 11.0455 2.7126 0.0 0
M  V30 3 N 12.1899 3.7430 0.0 0
M  V30 4 C 11.8697 5.2492 0.0 0
M  V30 5 C 13.6546 3.2671 0.0 0
M  V30 6 C 3.8500 5.1454 0.0 0
M  V30 7 S 2.3100 5.1454 0.0 0 VAL=6
M  V30 8 N 0.7700 5.1454 0.0 0
M  V30 9 O 2.3100 3.6054 0.0 0
M  V30 10 O 2.3100 6.6854 0.0 0
M  V30 11 C 0.0000 6.4791 0.0 0
M  V30 12 C 6.9300 2.4782 0.0 0
M  V30 13 C 6.1600 1.1444 0.0 0
M  V30 14 C 8.4364 2.1578 0.0 0
M  V30 15 C 6.1600 3.8118 0.0 0
M  V30 16 N 7.1906 0.0000 0.0 0
M  V30 17 C 4.6200 1.1444 0.0 0
M  V30 18 C 8.5974 0.6263 0.0 0
M  V30 19 C 4.6200 3.8118 0.0 0
M  V30 20 C 3.8500 2.4782 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 14
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 5
M  V30 6 1 6 7
M  V30 7 1 6 19
M  V30 8 1 7 8
M  V30 9 2 7 9
M  V30 10 2 7 10
M  V30 11 1 8 11
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 18
M  V30 20 1 17 20
M  V30 21 2 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
103628-46-2

> <cas.index.name>
1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl-

> <molecular.formula>
C14H21N3O2S

> <molecular.weight>
295.40

> <melting.point.experimental>
169-171 °C

> <boiling.point.predicted>
497.7±55.0 °C    Press: 760 Torr

> <density.predicted>
1.243±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.31±0.40    Most Acidic Temp: 25 °C

$$$$
