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Molecule
Sumatriptan Succinate
CAS: 103628-48-4 · C18H27N3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103628-48-4
- Molecular Formula
- C18H27N3O6S
- Molecular Mass
- 413.50 g/mol
Identifiers
CAS Registry Number
103628-48-4
SMILES
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.O=C(O)CCC(=O)O
InChI Key
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)
Names and Synonyms
- Sumatriptan Succinate Synonym
- Butanedioic acid, compd. with 3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide (1:1) Synonym
- 1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl-, butanedioate (1:1) Synonym
- Sumatriptan succinate Synonym
- GR 43175C Synonym
- Imigran Synonym
- Imitrex Synonym
- Imigrane Synonym
- Sumitrex Synonym
- Migragesin Synonym
- Megrelan Synonym
- Imiject Synonym
- Treximet Synonym
- Sumagraine Synonym
- Suminat Synonym
- 1-[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide; butanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.50 g/mol | CAS Common Chemistry |
| 413.4960000000002 g/mol | RDKit | |
| 413.496 g/mol | RDKit | |
| 414.497 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCC(=O)O.O=S(=O)(NC)CC=1C=CC=2NC=C(C2C1)CCN(C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=PORMUFZNYQJOEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | Sumatriptan succinate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 139.8 Ų | RDKit |
| LogP | 1.2569999999999997 | RDKit |
| 1.257 | RDKit | |
| Molar Refractivity | 106.74580000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 413.1620565839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 413.50 g/mol. Edit any field — others recompute live.
