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Sulfadoxine
CAS: 2447-57-6 | C12H14N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2447-57-6
Molecular Formula:
C12H14N4O4S
Molecular Mass:
310.34 g/mol
Names and Synonyms:
Sulfadoxine
Benzenesulfonamide, 4-amino-N-(5,6-dimethoxy-4-pyrimidinyl)-
Sulfanilamide, N1-(5,6-dimethoxy-4-pyrimidinyl)-
4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide
Ro 4-4393
N1-5,6-Dimethoxy-4-pyrimidinylsulfanilamide
4,5-Dimethoxy-6-sulfanilamidopyrimidine
Fanasil
4-Sulfanilamido-5,6-dimethoxypyrimidine
Sulformetoxine
Sulforthodimethoxine
Sulforthomidine
WR 4073
Sulfadoxine
Sulformethoxine
Sanasil
Sulfadoxin
Sulformetoxin
Fanasulf
Orthosulfin
4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl)benzensulfonamide
Sulfadimoxine
Identifiers:
SMILES:
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChI:
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
Key Properties
Melting Point
190-194 °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 | 310.34 g/mol | CAS Common Chemistry |
| 310.33500000000004 g/mol | RDKit | |
| 310.07357592799997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC=1N=CN=C(OC)C1OC)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PJSFRIWCGOHTNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-194 °C | CAS Common Chemistry |
| Name | Sulfadoxine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.43 Ų | RDKit |
| LogP | 0.8768 | RDKit |
| Molar Refractivity | 76.79890000000003 | RDKit |
