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Acetazolamide
CAS: 59-66-5 | C4H6N4O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-66-5
Molecular Formula:
C4H6N4O3S2
Molecular Weight:
222.251 g/mol
Names and Synonyms:
Acetazolamide
Acetamide, N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]-
Acetamide, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-
N-[5-(Aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
5-Acetamide-1,3,4-thiadiazole-2-sulfonamide
2-Acetamido-5-sulfonamido-1,3,4-thiadiazole
Acetazolamide
Diacarb
Diamox
Diuramid
Edemox
Fonurit
Natrionex
Nephramide
Phonurit
5-Acetamido-1,3,4-thiadiazole-2-sulfonamide
2-Acetylamino-1,3,4-thiadiazole-5-sulfonamide
Cidamex
Acetamox
Nephramid
Diutazol
Diluran
Glaupax
Donmox
Glupax
Dehydratin
5-Acetylamino-1,3,4-thiadiazol-2-ylsulfonamide
Diakarb
Acetazolamid
5-Acetamido-1,3,4-thiodiazole-2-sulfonamide
Eumicton
Diuramide
L 579486
N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
2-Acetamido-1,3,4-thiadiazole-5-sulfonamide
Atenezol
Diuriwas
Defiltran
Didoc
Carbonic anhydrase inhibitor 6063
Diureticum-Holzinger
NSC 145177
N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
AZM
Identifiers:
SMILES:
CC(O)=Nc1nnc(S(N)(=O)=O)s1
InChI:
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 222.251 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 221.988132052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 118.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.2066 | RDKit |
| molecular_mass | 222.25 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NC1=NN=C(S1)S(=O)(=O)N)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=BZKPWHYZMXOIDC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 260.5 °C None | Legacy Database |
| cas-name | Acetazolamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.68000000000001 | RDKit |
