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Sulfadiazine
CAS: 68-35-9 | C10H10N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68-35-9
Molecular Formula:
C10H10N4O2S
Molecular Weight:
250.28300000000004 g/mol
Names and Synonyms:
Sulfadiazine
4-[[(Pyrimidin-2-yl)amino]sulfonyl]aniline
2-(p-Aminobenzenesulfonamido)pyrimidin
4-Amino-N-(2-pyrimidyl)benzenesulfonamide
2-(4-Aminobenzenesulfonylamino)pyrimidine
NSC 35600
Sulfolex
Sulfadiazina Reig Jofre
Sulphadiazine E
2-(4-Aminobenzenesulfonamido)pyrimidine
Diazovit
Diazolone
Piridisir
Deltazina
SN 112
Sanodiazine
Liquadiazine
N1-2-Pyrimidinylsulfanilamide
Sulfapirimidin
Pirimal
Adiazin
Sulfadiazin
Sulfazin
Sulfazin (Russian pharmaceutical)
A 306
Theradiazine
Sulfapyrimidine
Sulphadiazine
Sulfazine
2-Sulfanilylaminopyrimidine
2-Sulfanilamidopyrimidine
Sulfadiazine
Sterazine
Spofadrizine
SDA
N1-2-Pyrimidylsulfanilamide
Pyrimal
Neazine
Microsulfon
Lipo-Levazine
Lipo-Diazine
Honey diazine
Eskadiazine
Diazyl
Di-Azo-Mul
Diazin
Debenal
Cremodiazine
Coco-Diazine
Adiazine
RP 2616
4-Amino-N-2-pyrimidinylbenzenesulfonamide
Sulfanilamide, N1-2(1H)-pyrimidinylidene-
Sulfanilamide, N1-2-pyrimidinyl-
Benzenesulfonamide, 4-amino-N-2-pyrimidinyl-
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 250.28 g/mol | Legacy Database |
| density | 1.52 g/cm³ | Legacy Database |
| cas-canonical-smile | O=S(=O)(NC1=NC=CC=N1)C2=CC=C(N)C=C2 None | Legacy Database |
| cas-density | 1.52 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) None | Legacy Database |
| cas-inchi-key | InChIKey=SEEPANYCNGTZFQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 255.5 °C (decomp) None | Legacy Database |
| cas-name | Sulfadiazine None | Legacy Database |
| LogP | 0.8596000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 250.28300000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 250.05244656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 97.97 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 63.69490000000001 | RDKit |
