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Molecule
Zonisamide
CAS: 68291-97-4 · C8H8N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68291-97-4
- Molecular Formula
- C8H8N2O3S
- Molecular Mass
- 212.23 g/mol
Identifiers
CAS Registry Number
68291-97-4
SMILES
NS(=O)(=O)Cc1noc2ccccc12
InChI Key
UBQNRHZMVUUOMG-UHFFFAOYSA-N
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)
Names and Synonyms
- Zonisamide Common Name
- 1,2-Benzisoxazole-3-methanesulfonamide Synonym
- 3-(Sulfamoylmethyl)-1,2-benzisoxazole Synonym
- AD 810 Synonym
- Zonisamide Synonym
- CI 912 Synonym
- PD 110843 Synonym
- (1,2-Benzisoxazol-3-yl)methanesulfonamide Synonym
- Excegran Synonym
- AD 810 (sulfonamide) Synonym
- Zonegran Synonym
- Exceglan Synonym
- Excegram Synonym
- 1.2-Benzoxazol-3-ylmethanesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.23 g/mol | CAS Common Chemistry |
| 212.23000000000002 g/mol | RDKit | |
| 213.231 g/mol | chempirical lib | |
| 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 |
| 86.19 Ų | RDKit | |
| LogP | 0.6163 | RDKit |
| Molar Refractivity | 50.820200000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 212.025563116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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| 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.
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MW = 212.23 g/mol. Edit any field — others recompute live.
