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Molecule
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
Identifiers
CAS Registry Number
515-64-0
SMILES
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChI Key
YZMCKZRAOLZXAZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Sulfisomidine Common Name
- Benzenesulfonamide, 4-amino-N-(2,6-dimethyl-4-pyrimidinyl)- Synonym
- Sulfanilamide, N1-(2,6-dimethyl-4-pyrimidinyl)- Synonym
- 4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide Synonym
- 6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine Synonym
- 6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine Synonym
- 6-[(p-Aminobenzenesulfonyl)amino]-2,4-dimethylpyrimidine Synonym
- 6-(p-Aminophenylsulfonamido)-2,4-dimethylpyrimidine Synonym
- Aristamid Synonym
- N1-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide Synonym
- 2,4-Dimethyl-6-sulfanilamidopyrimidine Synonym
- 2,6-Dimethyl-4-sulfanilamidopyrimidine Synonym
- Domian Synonym
- Elcosine Synonym
- Elkosil Synonym
- Elkosin Synonym
- Sulfadimetine Synonym
- Sulfaisodimerazine Synonym
- Sulfamethine Synonym
- 6-(Sulfanilamido)-2,4-dimethyl-1,3-diazine Synonym
- 6-Sulfanilamido-2,4-dimethylpyrimidine Synonym
- Sulfasomidine Synonym
- Sulfisomidine Synonym
- Sulphasomidine Synonym
- 4-Sulfanilamido-2,6-dimethylpyrimidine Synonym
- Sulfisomidin Synonym
- Sulfasomidin Synonym
- Mefenal Synonym
- Aristogyn Synonym
- Elkosine Synonym
- Erycon Synonym
- Sulphisomidine Synonym
- Elkozin Synonym
- Domain Synonym
- Elcosin Synonym
- 4-[[(2,6-Dimethylpyrimidin-4-yl)amino]sulfonyl]aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.34 g/mol | CAS Common Chemistry |
| 278.33700000000005 g/mol | RDKit | |
| 278.337 g/mol | RDKit | |
| 278.33 g/mol | chempirical lib | |
| 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 |
| 1.4764 | RDKit | |
| Molar Refractivity | 73.16890000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 278.083746688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 278.34 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
