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Sulfamethoxydiazine
CAS: 651-06-9 | C11H12N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 651-06-9
- Molecular Formula
- C11H12N4O3S
- Molecular Mass
- 280.31 g/mol
Identifiers
CAS Registry Number
651-06-9
SMILES
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
InChI Key
GPTONYMQFTZPKC-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
Names and Synonyms
- Sulfamethoxydiazine Synonym
- Benzenesulfonamide, 4-amino-N-(5-methoxy-2-pyrimidinyl)- Synonym
- Sulfanilamide, N1-(5-methoxy-2-pyrimidinyl)- Synonym
- 4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide Synonym
- AHR 857 Synonym
- BAY 5400 Synonym
- 2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine Synonym
- Bayrena Synonym
- Durenat Synonym
- Kiron Synonym
- Methoxypyrimal Synonym
- N1-(5-Methoxy-2-pyrimidinyl)sulfanilamide Synonym
- 5-Methoxy-2-sulfanilamidopyrimidine Synonym
- Sulfameter Synonym
- Sulfamethoxine Synonym
- Sulfamethoxydiazine Synonym
- Sulfamethoxydin Synonym
- Sulfamethoxypyrimidine Synonym
- Sulfametin Synonym
- 2-Sulfanilamido-5-methoxypyrimidine Synonym
- Sulla Synonym
- Sulphamethoxydiazine Synonym
- Sulphameter Synonym
- Longasulf Synonym
- SH 613 Synonym
- Berlicid Synonym
- Kirocid Synonym
- Ultrax Synonym
- 2-Sulfa-5-methoxypyrimidine Synonym
- Sulfametoxydiazine Synonym
- I 2586 Synonym
- Kinecid Synonym
- Sulfametorine Synonym
- 5-Methoxysulfadiazine Synonym
- NSC 683528 Synonym
- N-(5-Methoxypyrimidin-2-yl)-4-aminobenzenesulfonamide 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 | |
| Canonical SMILES | O=S(=O)(NC1=NC=C(OC)C=N1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GPTONYMQFTZPKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-216 °C | CAS Common Chemistry |
| Name | Sulfamethoxydiazine | 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 | 107.19999999999999 Ų | RDKit |
| 107.2 Ų | RDKit | |
| LogP | 0.8681999999999999 | RDKit |
| 0.8682 | RDKit | |
| Molar Refractivity | 70.24690000000001 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
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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.
