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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
Names and Synonyms:
Sulfamethoxydiazine
Benzenesulfonamide, 4-amino-N-(5-methoxy-2-pyrimidinyl)-
Sulfanilamide, N1-(5-methoxy-2-pyrimidinyl)-
4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide
AHR 857
BAY 5400
2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine
Bayrena
Durenat
Kiron
Methoxypyrimal
N1-(5-Methoxy-2-pyrimidinyl)sulfanilamide
5-Methoxy-2-sulfanilamidopyrimidine
Sulfameter
Sulfamethoxine
Sulfamethoxydiazine
Sulfamethoxydin
Sulfamethoxypyrimidine
Sulfametin
2-Sulfanilamido-5-methoxypyrimidine
Sulla
Sulphamethoxydiazine
Sulphameter
Longasulf
SH 613
Berlicid
Kirocid
Ultrax
2-Sulfa-5-methoxypyrimidine
Sulfametoxydiazine
I 2586
Kinecid
Sulfametorine
5-Methoxysulfadiazine
NSC 683528
N-(5-Methoxypyrimidin-2-yl)-4-aminobenzenesulfonamide
Identifiers:
SMILES:
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
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)
Key Properties
Melting Point
214-216 °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 | 280.31 g/mol | CAS Common Chemistry |
| 280.30899999999997 g/mol | RDKit | |
| 280.063011244 g/mol | RDKit | |
| 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 |
| LogP | 0.8681999999999999 | RDKit |
| Molar Refractivity | 70.24690000000001 | RDKit |
