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Sulfamethoxypyridazine
CAS: 80-35-3 | C11H12N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-35-3
- Molecular Formula
- C11H12N4O3S
- Molecular Mass
- 280.31 g/mol
Identifiers
CAS Registry Number
80-35-3
SMILES
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChI Key
VLYWMPOKSSWJAL-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
Names and Synonyms
- Sulfamethoxypyridazine Common Name
- Benzenesulfonamide, 4-amino-N-(6-methoxy-3-pyridazinyl)- Synonym
- Sulfanilamide, N1-(6-methoxy-3-pyridazinyl)- Synonym
- 4-Amino-N-(6-methoxy-3-pyridazinyl)benzenesulfonamide Synonym
- CL 13,494 Synonym
- 3-(p-Aminobenzenesulfamido)-6-methoxypyridazine Synonym
- Davosin Synonym
- Depovernil Synonym
- Kinex Synonym
- Kynex Synonym
- Medicel Synonym
- Lederkyn Synonym
- N1-(6-Methoxy-3-pyridazinyl)sulfanilamide Synonym
- 6-Methoxy-3-sulfanilamidopyridazine Synonym
- Midicel Synonym
- Midikel Synonym
- Myasul Synonym
- Paramid Synonym
- Paramid Supra Synonym
- Spofadazine Synonym
- Sulfalex Synonym
- 3-Sulfanilamido-6-methoxypyridazine Synonym
- Sultirene Synonym
- 6-Sulfanilamido-3-methoxypyridazine Synonym
- Sulfamethoxypyridazine Synonym
- Sulfapyridazine Synonym
- Retamid Synonym
- Retasulfine Synonym
- 3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine Synonym
- Retasulphine Synonym
- Retasulfin Synonym
- Quinoseptyl Synonym
- Sulfapiridazin Synonym
- Davozil Synonym
- Lederkin Synonym
- 3-Methoxy-6-sulfanilamidopyridazine Synonym
- SMOP Synonym
- Sulfozona Synonym
- Altezol Synonym
- Piridolo Synonym
- Lisulfen Synonym
- Longin Synonym
- Slosul Synonym
- Sulphamethoxypyridazine Synonym
- 6-Methoxy-3-pyridazinylsulfanilamide Synonym
- LAS (pharmaceutical) Synonym
- LAS Synonym
- Sulfdurazin Synonym
- CL 13494 Synonym
- RP 7522 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.31 g/mol | CAS Common Chemistry |
| 280.30899999999997 g/mol | RDKit | |
| 280.309 g/mol | RDKit | |
| 280.302 g/mol | chempirical lib | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.48318 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(NC1=NN=C(OC)C=C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=VLYWMPOKSSWJAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182.5 °C | CAS Common Chemistry |
| Name | Sulfamethoxypyridazine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.2 Ų | RDKit |
| LogP | 0.8681999999999999 | RDKit |
| 0.8682 | RDKit | |
| Molar Refractivity | 70.24690000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 280.063011244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C11H12N4O3S.
