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Molecule
Methyclothiazide
CAS: 135-07-9 · C9H11Cl2N3O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135-07-9
- Molecular Formula
- C9H11Cl2N3O4S2
- Molecular Mass
- 360.24 g/mol
Identifiers
CAS Registry Number
135-07-9
SMILES
CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
InChI Key
CESYKOGBSMNBPD-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
Names and Synonyms
- Methyclothiazide Synonym
- 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-, 1,1-dioxide Synonym
- 6-Chloro-3-(chloromethyl)-3,4-dihydro-2-methyl-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide Synonym
- 6-Chloro-3-chloromethyl-2-methyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide Synonym
- Enduron Synonym
- Methyclothiazide Synonym
- Methycyclothiazide Synonym
- Methylcyclothiazide Synonym
- 6-Chloro-3-chloromethyl-3,4-dihydro-2-methyl-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide Synonym
- Duretic Synonym
- Enduronum Synonym
- Naturon Synonym
- Aquatensen Synonym
- 6-Chloro-3-chloromethyl-3,4-dihydro-2-methyl-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide Synonym
- Ciba 7272-Su Synonym
- Methyclothiazid Synonym
- Eutron Synonym
- NSC 110431 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.24 g/mol | CAS Common Chemistry |
| 360.2440000000001 g/mol | RDKit | |
| 360.244 g/mol | RDKit | |
| 360.224 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(N(C)S2(=O)=O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=CESYKOGBSMNBPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Methyclothiazide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.57 Ų | RDKit |
| LogP | 0.5983000000000003 | RDKit |
| 0.5983 | RDKit | |
| Molar Refractivity | 75.90470000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 358.956803192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
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 = 360.24 g/mol. Edit any field — others recompute live.
