chempirical

Sumatriptan succinate

C18H27N3O6SCAS 103628-48-4413.49 g/mol

Open in Covalent MOL file
HNSOOHNNOHOOOH
Carboxylic acidSulfonamideTertiary amine

Properties

Molecular formula
C18H27N3O6S
Molar mass
413.49 g/mol
Exact mass
413.1621 Da
Melting point
165–166 °C
logP
1.26Crippen estimate
Polar surface area
139.8 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
9

Identifiers

CAS number
103628-48-4
SMILES
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O
InChIKey
PORMUFZNYQJOEI-UHFFFAOYSA-N
InChI
InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all
  • Butanedioic acid, compd. with 3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide (1:1)
  • 1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl-, butanedioate (1:1)
  • GR 43175C
  • Imigran
  • Imitrex
  • Imigrane
  • Sumitrex
  • Migragesin
  • Megrelan
  • Imiject
  • Treximet
  • Sumagraine
  • Suminat
  • 1-[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide; butanedioic acid

Work with Sumatriptan succinate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sumatriptan103628-46-281 % similar 3-(2-Aminoethyl)-N-methyl-1H-indole-5-methanesulfonamide88919-22-659 % similar Almotriptan malate181183-52-855 % similar Almotriptan154323-57-655 % similar Zolmitriptan139264-17-846 % similar 5-Bromo-1H-indole-3-butanoic acid13993-31-244 % similar Naratriptan121679-13-844 % similar Rizatriptan benzoate145202-66-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook