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Molecule
Sumatriptan
CAS: 103628-46-2 · C14H21N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103628-46-2
- Molecular Formula
- C14H21N3O2S
- Molecular Mass
- 295.41 g/mol
Identifiers
CAS Registry Number
103628-46-2
SMILES
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChI Key
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
Names and Synonyms
- Sumatriptan Synonym
- 1H-Indole-5-methanesulfonamide, 3-[2-(dimethylamino)ethyl]-N-methyl- Synonym
- 3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide Synonym
- Sumatriptan Synonym
- GR 43175X Synonym
- GR 43175 Synonym
- Zelrix Synonym
- 3-[2-(Dimethylamino)ethyl]-N-methylindolyl-5-methanesulfonamide Synonym
- Onzetra Xsail Synonym
- Zecuity Synonym
- 1-[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.41 g/mol | CAS Common Chemistry |
| 295.408 g/mol | RDKit | |
| 296.409 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC)CC=1C=CC=2NC=C(C2C1)CCN(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KQKPFRSPSRPDEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-171 °C | CAS Common Chemistry |
| Name | Sumatriptan | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.2 Ų | RDKit |
| LogP | 1.3211999999999997 | RDKit |
| 1.3212 | RDKit | |
| Molar Refractivity | 82.24020000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 295.135447912 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.
External Resources
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MW = 295.41 g/mol. Edit any field — others recompute live.
