Sumatriptan hemisulfateProduct ingredient for Sumatriptan
- Name
- Sumatriptan hemisulfate
- Drug Entry
- Sumatriptan
Sumatriptan is a serotonin receptor agonist commonly used to treat migraines and sometimes cluster headaches.5,6,7,8,9,10 Sumatriptan is the first of the triptans and was made available in Europe in 1991 to treat migraines.4 Sumatriptan was granted FDA approval on 28 December 1992.8
- Accession Number
- DBSALT003211
- Structure
Structure for Sumatriptan hemisulfate (DBSALT003211)
- Synonyms
- Sumatriptan hemisulfate / Sumatriptan hemisulphate / Sumatriptan sulfate / Sumatriptan sulphate
- UNII
- 7T9PTJ824O
- CAS Number
- 143675-45-0
- Weight
- Average: 688.87
Monoisotopic: 688.238275923 - Chemical Formula
- C28H44N6O8S3
- InChI Key
- ZPBKNEYMSRHSSI-UHFFFAOYSA-N
- 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)
- IUPAC Name
- bis(1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide); sulfuric acid
- SMILES
- OS(O)(=O)=O.CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1.CNS(=O)(=O)CC1=CC=C2NC=C(CCN(C)C)C2=C1
- External Links
- ChemSpider
- 32698368
- Predicted Properties
Property Value Source Water Solubility 0.127 mg/mL ALOGPS logP 1.17 ALOGPS logP 0.74 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 11.24 Chemaxon pKa (Strongest Basic) 9.54 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 65.2 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 82.08 m3·mol-1 Chemaxon Polarizability 32.16 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon