1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;sulfuric acid

2.1.2 InChI

InChI=1S/2C14H21N3O2S.H2O4S/c2*1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;1-5(2,3)4/h2*4-5,8-9,15-16H,6-7,10H2,1-3H3;(H2,1,2,3,4)

2.1.3 InChI Key

ZPBKNEYMSRHSSI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

7T9PTJ824O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sumatriptan Hemisulphate

2. 7t9ptj824o

3. 1h-indole-5-methanesulfonamide, 3-(2-(dimethylamino)ethyl)-n-methyl-, Sulfate (2:1)

4. 143675-45-0

5. Unii-7t9ptj824o

6. Sumatriptan Sulfate

7. Sumatriptan Sulfate [who-dd]

8. Q27268821

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₄₄N₆O₈S₃
Molecular Weight	688.9 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Exact Mass	688.23827590 g/mol
Monoisotopic Mass	688.23827590 g/mol
Topological Polar Surface Area	230 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	486
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Sumatriptan Hemisulfate