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Molecule
Naratriptan
CAS: 121679-13-8 · C17H25N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121679-13-8
- Molecular Formula
- C17H25N3O2S
- Molecular Mass
- 335.47 g/mol
Identifiers
CAS Registry Number
121679-13-8
SMILES
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChI Key
AMKVXSZCKVJAGH-UHFFFAOYSA-N
InChI
InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
Names and Synonyms
- Naratriptan Common Name
- 1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)- Synonym
- N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulfonamide Synonym
- N-Methyl-3-(1-methyl-4-piperidyl)indole-5-ethanesulfonamide Synonym
- Naratriptan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.47 g/mol | CAS Common Chemistry |
| 335.4730000000001 g/mol | RDKit | |
| 335.473 g/mol | RDKit | |
| 336.474 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC)CCC=1C=CC=2NC=C(C2C1)C3CCN(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AMKVXSZCKVJAGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C | CAS Common Chemistry |
| Name | Naratriptan | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.2 Ų | RDKit |
| LogP | 2.0687999999999995 | RDKit |
| 2.0688 | RDKit | |
| Molar Refractivity | 94.32120000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| Exact Mass | 335.16674804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 335.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H25N3O2S.
