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Benzenesulfonamide, 4-Amino-N-(4-Methyl-2-Pyrimidinyl)-, Sodium Salt (1:1)
CAS: 127-58-2 | C11H12N4NaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-58-2
Molecular Formula:
C11H12N4NaO2S
Molecular Mass:
287.30 g/mol
Names and Synonyms:
Benzenesulfonamide, 4-Amino-N-(4-Methyl-2-Pyrimidinyl)-, Sodium Salt (1:1)
Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-, sodium salt (1:1)
Sulfanilamide, N1-(4-methyl-2-pyrimidinyl)-, monosodium salt
Benzenesulfonamide, 4-amino-N-(4-methyl-2-pyrimidinyl)-, monosodium salt
Sodium, [N1-(4-methyl-2-pyrimidinyl)sulfanilamido]-
Sulfamerazine, sodium deriv.
Monosodium 2-sulfanilamido-4-methylpyrimidine
Sodium sulfamerazine
Soluble sulfamerazine
Sulfamerazine sodium
2-Sulfanilamido-4-methylpyrimidine sodium salt
4-Methyl-2-sulfanilamidopyrimidine sodium salt
Solumedine
Sulfamerazine sodium Salt
Identifiers:
SMILES:
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1.[Na]
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);
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 | 287.30 g/mol | CAS Common Chemistry |
| 287.3 g/mol | RDKit | |
| 287.057865904 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 74.18590000000002 | RDKit |
