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Molecule
Sulfadimidine Sodium
CAS: 1981-58-4 · C12H14N4NaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1981-58-4
- Molecular Formula
- C12H14N4NaO2S
- Molecular Mass
- 301.33 g/mol
Identifiers
CAS Registry Number
1981-58-4
SMILES
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.[Na]
InChI Key
MNWVJNSMYXMEIX-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N4O2S.Na/c1-8-7-9(2)15-12(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
- Sulfadimidine Sodium Common Name
- Benzenesulfonamide, 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)-, sodium salt (1:1) Synonym
- Sulfanilamide, N1-(4,6-dimethyl-2-pyrimidinyl)-, monosodium salt Synonym
- Benzenesulfonamide, 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)-, monosodium salt Synonym
- Sulfanilamide, N1-(4,6-dimethyl-2-pyrimidinyl)-, sodium deriv. Synonym
- Sulfamethazine, sodium deriv. Synonym
- Vesadin Synonym
- Sodium sulfadimidine Synonym
- Sulmet Synonym
- Sulfadimidine sodium Synonym
- Sulfamethazine sodium Synonym
- Sodium sulfamethazine Synonym
- Sulfamethazine sodium salt Synonym
- Bovibol Synonym
- Sulfoxine 33 Synonym
- Intradine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.33 g/mol | CAS Common Chemistry |
| 301.327 g/mol | RDKit | |
| 302.328 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(NC=1N=C(C=C(N1)C)C)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4O2S.Na/c1-8-7-9(2)15-12(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=MNWVJNSMYXMEIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulfadimidine sodium | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 1.09564 | RDKit |
| 1.0956 | RDKit | |
| 1.12 | chempirical lib | |
| Molar Refractivity | 78.92290000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 301.07351596800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 301.33 g/mol. Edit any field — others recompute live.
