Naratriptan
C17H25N3O2S
121679-13-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 9.1642 5.1454 0.0 0
M  V30 2 C 10.7042 5.1454 0.0 0
M  V30 3 S 11.4742 6.4791 0.0 0 VAL=6
M  V30 4 N 12.2442 7.8127 0.0 0
M  V30 5 O 12.8079 5.7091 0.0 0
M  V30 6 O 10.1404 7.2491 0.0 0
M  V30 7 C 13.7842 7.8127 0.0 0
M  V30 8 C 0.0000 6.2797 0.0 0
M  V30 9 C 6.0842 2.4780 0.0 0
M  V30 10 C 4.5778 2.1578 0.0 0
M  V30 11 C 6.8542 1.1444 0.0 0
M  V30 12 C 6.8542 3.8118 0.0 0
M  V30 13 C 4.4169 0.6263 0.0 0
M  V30 14 N 5.8237 0.0000 0.0 0
M  V30 15 C 8.3942 1.1444 0.0 0
M  V30 16 C 8.3942 3.8118 0.0 0
M  V30 17 C 9.1642 2.4780 0.0 0
M  V30 18 C 3.4334 3.1884 0.0 0
M  V30 19 C 3.7536 4.6947 0.0 0
M  V30 20 C 1.9687 2.7124 0.0 0
M  V30 21 C 2.6091 5.7251 0.0 0
M  V30 22 C 0.8244 3.7430 0.0 0
M  V30 23 N 1.1445 5.2492 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 16
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 2 3 5
M  V30 6 2 3 6
M  V30 7 1 4 7
M  V30 8 1 8 23
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 10 18
M  V30 14 1 11 14
M  V30 15 2 11 15
M  V30 16 1 12 16
M  V30 17 1 13 14
M  V30 18 1 15 17
M  V30 19 2 16 17
M  V30 20 1 18 19
M  V30 21 1 18 20
M  V30 22 1 19 21
M  V30 23 1 20 22
M  V30 24 1 21 23
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
121679-13-8

> <cas.index.name>
1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)-

> <molecular.formula>
C17H25N3O2S

> <molecular.weight>
335.47

> <melting.point.experimental>
170-172 °C

> <boiling.point.predicted>
541.3±60.0 °C    Press: 760 Torr

> <density.predicted>
1.227±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.52±0.40    Most Acidic Temp: 25 °C

$$$$
