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Sulfisomidine
CAS: 515-64-0 | C12H14N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
515-64-0
Molecular Formula:
C12H14N4O2S
Molecular Mass:
278.34 g/mol
Names and Synonyms:
Sulfisomidine
Benzenesulfonamide, 4-amino-N-(2,6-dimethyl-4-pyrimidinyl)-
Sulfanilamide, N1-(2,6-dimethyl-4-pyrimidinyl)-
4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide
6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine
6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine
6-[(p-Aminobenzenesulfonyl)amino]-2,4-dimethylpyrimidine
6-(p-Aminophenylsulfonamido)-2,4-dimethylpyrimidine
Aristamid
N1-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide
2,4-Dimethyl-6-sulfanilamidopyrimidine
2,6-Dimethyl-4-sulfanilamidopyrimidine
Domian
Elcosine
Elkosil
Elkosin
Sulfadimetine
Sulfaisodimerazine
Sulfamethine
6-(Sulfanilamido)-2,4-dimethyl-1,3-diazine
6-Sulfanilamido-2,4-dimethylpyrimidine
Sulfasomidine
Sulfisomidine
Sulphasomidine
4-Sulfanilamido-2,6-dimethylpyrimidine
Sulfisomidin
Sulfasomidin
Mefenal
Aristogyn
Elkosine
Erycon
Sulphisomidine
Elkozin
Domain
Elcosin
4-[[(2,6-Dimethylpyrimidin-4-yl)amino]sulfonyl]aniline
Identifiers:
SMILES:
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChI:
InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
Key Properties
Melting Point
243 °C
CAS Common Chemistry
Density
1.38 g/cm³
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 | 278.34 g/mol | CAS Common Chemistry |
| 278.33700000000005 g/mol | RDKit | |
| 278.083746688 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.378 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(NC1=NC(=NC(=C1)C)C)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=YZMCKZRAOLZXAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C | CAS Common Chemistry |
| Name | Sulfisomidine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.97 Ų | RDKit |
| LogP | 1.47644 | RDKit |
| Molar Refractivity | 73.16890000000002 | RDKit |
