chempirical

Sumatriptan

C14H21N3O2SCAS 103628-46-2295.40 g/mol

Open in Covalent MOL file
HNSOOHNN
SulfonamideTertiary amine

Properties

Molecular formula
C14H21N3O2S
Molar mass
295.40 g/mol
Exact mass
295.1354 Da
Melting point
169–171 °C
logP
1.32Crippen estimate
Polar surface area
65.2 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
6

Identifiers

CAS number
103628-46-2
SMILES
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey
KQKPFRSPSRPDEB-UHFFFAOYSA-N
InChI
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

Weigh it out

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

Names and synonyms

9 names
  • 1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl-
  • 3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide
  • GR 43175X
  • GR 43175
  • Zelrix
  • 3-[2-(Dimethylamino)ethyl]-N-methylindolyl-5-methanesulfonamide
  • Onzetra xsail
  • Zecuity
  • 1-[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide

Work with Sumatriptan

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

Sumatriptan succinate103628-48-481 % similar 3-(2-Aminoethyl)-N-methyl-1H-indole-5-methanesulfonamide88919-22-671 % similar Almotriptan154323-57-665 % similar 5-Methoxy-N,N-dimethyltryptamine1019-45-051 % similar Naratriptan121679-13-851 % similar Rizatriptan144034-80-050 % similar N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulfonamide hydrochloride143388-64-148 % similar Almotriptan malate181183-52-848 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook