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Molecule
Sulfasalazine
CAS: 599-79-1 · C18H14N4O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 599-79-1
- Molecular Formula
- C18H14N4O5S
- Molecular Mass
- 398.40 g/mol
Identifiers
CAS Registry Number
599-79-1
SMILES
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChI Key
NCEXYHBECQHGNR-UHFFFAOYSA-N
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)
Names and Synonyms
- Sulfasalazine Synonym
- Benzoic acid, 2-hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]- Synonym
- 2-Hydroxy-5-[2-[4-[(2-pyridinylamino)sulfonyl]phenyl]diazenyl]benzoic acid Synonym
- Azopyrin Synonym
- Azopyrine Synonym
- Azulfidine Synonym
- 5-[p-(2-Pyridylsulfamoyl)phenylazo]salicylic acid Synonym
- 5-[4-(2-Pyridylsulfamyl)phenylazo]-2-hydroxybenzoic acid Synonym
- 5-[p-(2-Pyridylsulfamyl)phenylazo]salicylic acid Synonym
- Salazopyrin Synonym
- Sulphasalazine Synonym
- Salazosulfapyridine Synonym
- Salicylazosulfapyridine Synonym
- Sulfasalazine Synonym
- Sulfasalazin Synonym
- Salazosulfapyridin Synonym
- Benzosulfa Synonym
- Reupirin Synonym
- Salazopyridin Synonym
- Salisulf Synonym
- Salazopyrine Synonym
- 2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid Synonym
- Colo-Pleon Synonym
- NSC 203730 Synonym
- NSC 667219 Synonym
- Azulfidine EN Synonym
- Azulfin Synonym
- Sulazine Synonym
- 2-Hydroxy-5-((4-(N-(pyridin-2-yl)sulfamoyl)phenyl)diazenyl)benzoic acid Synonym
- Benzoic acid, 2-hydroxy-5-[2-[4-[(2-pyridinylamino)sulfonyl]phenyl]diazenyl]- Synonym
- Salicylic acid, 5-[[p-(2-pyridylsulfamoyl)phenyl]azo]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.40 g/mol | CAS Common Chemistry |
| 398.4000000000001 g/mol | RDKit | |
| 398.4 g/mol | RDKit | |
| 398.393 g/mol | chempirical lib | |
| 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 |
| 3.7016 | RDKit | |
| Molar Refractivity | 100.7296 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 398.068490548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 398.40 g/mol. Edit any field — others recompute live.
