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Sulfasalazine
CAS: 599-79-1 | C18H14N4O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
599-79-1
Molecular Formula:
C18H14N4O5S
Molecular Mass:
398.40 g/mol
Names and Synonyms:
Sulfasalazine
Benzoic acid, 2-hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]-
2-Hydroxy-5-[2-[4-[(2-pyridinylamino)sulfonyl]phenyl]diazenyl]benzoic acid
Azopyrin
Azopyrine
Azulfidine
5-[p-(2-Pyridylsulfamoyl)phenylazo]salicylic acid
5-[4-(2-Pyridylsulfamyl)phenylazo]-2-hydroxybenzoic acid
5-[p-(2-Pyridylsulfamyl)phenylazo]salicylic acid
Salazopyrin
Sulphasalazine
Salazosulfapyridine
Salicylazosulfapyridine
Sulfasalazine
Sulfasalazin
Salazosulfapyridin
Benzosulfa
Reupirin
Salazopyridin
Salisulf
Salazopyrine
2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid
Colo-Pleon
NSC 203730
NSC 667219
Azulfidine EN
Azulfin
Sulazine
2-Hydroxy-5-((4-(N-(pyridin-2-yl)sulfamoyl)phenyl)diazenyl)benzoic acid
Benzoic acid, 2-hydroxy-5-[2-[4-[(2-pyridinylamino)sulfonyl]phenyl]diazenyl]-
Salicylic acid, 5-[[p-(2-pyridylsulfamoyl)phenyl]azo]-
Identifiers:
SMILES:
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChI:
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)
Key Properties
Melting Point
220 °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 | 398.40 g/mol | CAS Common Chemistry |
| 398.4000000000001 g/mol | RDKit | |
| 398.068490548 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(N=NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=C3)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=NCEXYHBECQHGNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | Sulfasalazine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 141.31 Ų | RDKit |
| LogP | 3.7016000000000013 | RDKit |
| Molar Refractivity | 100.7296 | RDKit |
