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Zonisamide
CAS: 68291-97-4 | C8H8N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68291-97-4
Molecular Formula:
C8H8N2O3S
Molecular Mass:
212.23 g/mol
Names and Synonyms:
Zonisamide
1,2-Benzisoxazole-3-methanesulfonamide
3-(Sulfamoylmethyl)-1,2-benzisoxazole
AD 810
Zonisamide
CI 912
PD 110843
(1,2-Benzisoxazol-3-yl)methanesulfonamide
Excegran
AD 810 (sulfonamide)
Zonegran
Exceglan
Excegram
1.2-Benzoxazol-3-ylmethanesulfonamide
Identifiers:
SMILES:
NS(=O)(=O)Cc1noc2ccccc12
InChI:
InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
Key Properties
Melting Point
160-163 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.23 g/mol | CAS Common Chemistry |
| 212.23000000000002 g/mol | RDKit | |
| 212.025563116 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)CC1=NOC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-163 °C | CAS Common Chemistry |
| Name | Zonisamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.19000000000001 Ų | RDKit |
| LogP | 0.6163 | RDKit |
| Molar Refractivity | 50.820200000000014 | RDKit |
