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Molecule
Benzenesulfonamide, 4-Amino-N-(4-Methyl-2-Pyrimidinyl)-, Sodium Salt (1:1)
CAS: 127-58-2 · C11H12N4NaO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127-58-2
- Molecular Formula
- C11H12N4NaO2S
- Molecular Mass
- 287.30 g/mol
Identifiers
CAS Registry Number
127-58-2
SMILES
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1.[Na]
InChI Key
XEAKUBSUGWQDRM-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N4O2S.Na/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;/h2-7H,12H2,1H3,(H,13,14,15);
Names and Synonyms
- Benzenesulfonamide, 4-Amino-N-(4-Methyl-2-Pyrimidinyl)-, Sodium Salt (1:1) Synonym
- Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-, sodium salt (1:1) Synonym
- Sulfanilamide, N1-(4-methyl-2-pyrimidinyl)-, monosodium salt Synonym
- Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-, monosodium salt Synonym
- Sodium, [N1-(4-methyl-2-pyrimidinyl)sulfanilamido]- Synonym
- Sulfamerazine, sodium deriv. Synonym
- Monosodium 2-sulfanilamido-4-methylpyrimidine Synonym
- Sodium sulfamerazine Synonym
- Soluble sulfamerazine Synonym
- Sulfamerazine sodium Synonym
- 2-Sulfanilamido-4-methylpyrimidine sodium salt Synonym
- 4-Methyl-2-sulfanilamidopyrimidine sodium salt Synonym
- Solumedine Synonym
- Sulfamerazine sodium Salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.30 g/mol | CAS Common Chemistry |
| 287.3 g/mol | RDKit | |
| 288.301 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(NC1=NC=CC(=N1)C)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N4O2S.Na/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;/h2-7H,12H2,1H3,(H,13,14,15); | CAS Common Chemistry |
| InChI Key | InChIKey=XEAKUBSUGWQDRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-, sodium salt (1:1) | 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 | 0.78722 | RDKit |
| 0.7872 | RDKit | |
| 0.73 | chempirical lib | |
| Molar Refractivity | 74.18590000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 287.057865904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 287.30 g/mol. Edit any field — others recompute live.
