| CAS Number | 1159977-52-2 |
| Catalog Number | AG008W7S(AGN-PC-0WBM4O) |
| Chemical Name | Naratriptan N-oxide |
| IUPAC Name | N-methyl-2-[3-(1-methyl-1-oxidopiperidin-1-ium-4-yl)-1H-indol-5-yl]ethanesulfonamide |
| InChI | InChI=1S/C17H25N3O3S/c1-18-24(22,23)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2,21)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 |
| InChI Key | CIRYHRZTATXPEQ-UHFFFAOYSA-N |
| MDL Number | MFCD15071305 |
| Molecular Formula | C17H25N3O3S |
| Molecular Weight | 351.4637 |
| SMILES | O=S(CCC1=CC=C2C(C(C3CCN(CC3)(C)=O)=CN2)=C1)(NC)=O |
| Synonyms | Naratriptan N-Oxide,
1159977-52-2,
CTK8G1637,
DTXSID40676061,
ZINC44136523,
FT-0672650,
N-Nethyl-3-(1-methyl-1-oxido-4-piperidinyl)-1H-indole-5-ethanesulfonamide,
N-Methyl-2-[3-(1-methyl-1-oxo-1lambda~5~-piperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide,
|
| Complexity | 526 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 351.162g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 351.465g/mol |
| Monoisotopic Mass | 351.162g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 88.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number