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Molecule
Sulfamonomethoxine
CAS: 1220-83-3 · C11H12N4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1220-83-3
- Molecular Formula
- C11H12N4O3S
- Molecular Mass
- 280.31 g/mol
Identifiers
CAS Registry Number
1220-83-3
SMILES
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
InChI Key
WMPXPUYPYQKQCX-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)
Names and Synonyms
- Sulfamonomethoxine Common Name
- Benzenesulfonamide, 4-amino-N-(6-methoxy-4-pyrimidinyl)- Synonym
- Sulfanilamide, N1-(6-methoxy-4-pyrimidinyl)- Synonym
- 4-Amino-N-(6-methoxy-4-pyrimidinyl)benzenesulfonamide Synonym
- ICI 32525 Synonym
- N1-(6-Methoxy-4-pyrimidinyl)sulfanilamide Synonym
- 4-Methoxy-6-sulfanilamidopyrimidine Synonym
- 6-Methoxy-4-sulfanilamidopyrimidine Synonym
- Sulfamonomethoxine Synonym
- 6-Sulfanilamido-4-methoxypyrimidine Synonym
- 4-Sulfanilamido-6-methoxypyrimidine Synonym
- Daimeton Synonym
- Sulfamonomethoxin Synonym
- DJ 1550 Synonym
- DS 36 Synonym
- Ro 4-3476 Synonym
- Duphadin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.31 g/mol | CAS Common Chemistry |
| 280.309 g/mol | RDKit | |
| 280.302 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1N=CN=C(OC)C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WMPXPUYPYQKQCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C | CAS Common Chemistry |
| Name | Sulfamonomethoxine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.2 Ų | RDKit |
| LogP | 0.8682000000000001 | RDKit |
| 0.8682 | RDKit | |
| Molar Refractivity | 70.24690000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 280.063011244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 280.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N4O3S.
