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Molecule
Chlorthalidone
CAS: 77-36-1 · C14H11ClN2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-36-1
- Molecular Formula
- C14H11ClN2O4S
- Molecular Mass
- 338.77 g/mol
Identifiers
CAS Registry Number
77-36-1
SMILES
NS(=O)(=O)c1cc(C2(O)N=C(O)c3ccccc32)ccc1Cl
InChI Key
JIVPVXMEBJLZRO-UHFFFAOYSA-N
InChI
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
Names and Synonyms
- Chlorthalidone Synonym
- Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)- Synonym
- Benzenesulfonamide, 2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)- Synonym
- 2-Chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide Synonym
- G 33182 Synonym
- 2-Chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide Synonym
- 3-(4′-Chloro-3′-sulfamoylphenyl)-3-hydroxyphthalimidine Synonym
- Chlorothalidone Synonym
- Chlortalidone Synonym
- Chlorthalidon Synonym
- Chlorthalidone Synonym
- 3-Hydroxy-3-[4-chloro-3-sulfamylphenyl]phthalimidine Synonym
- Hygroton Synonym
- 1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline Synonym
- 1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxy-isoindolinum Synonym
- Phthalamudine Synonym
- 1-keto-3-(3′-Sulfamyl-4′-chlorophenyl)-3-hydroxyisoindoline Synonym
- 2-Chloro-5-(3-hydroxy-1-oxoisoindol-3-yl)benzenesulfonamide Synonym
- Isoren Synonym
- Natriuran Synonym
- Oradil Synonym
- Renon Synonym
- Saluretin Synonym
- Zambesil Synonym
- Igroton Synonym
- Oxodolin Synonym
- (±)-Chlorthalidone Synonym
- (±)-Hygroton Synonym
- Racemic chlorthalidone Synonym
- Thalitone Synonym
- Demi-Regroton Synonym
- NSC 69200 Synonym
- Higrotona Synonym
- Higroton Synonym
- ZINC 00020253 Synonym
- 2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide Synonym
- 2-Chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.77 g/mol | CAS Common Chemistry |
| 338.77200000000005 g/mol | RDKit | |
| 338.772 g/mol | RDKit | |
| 338.762 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(O)(C2=CC=C(Cl)C(=C2)S(=O)(=O)N)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=JIVPVXMEBJLZRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239 °C | CAS Common Chemistry |
| Name | Chlorthalidone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 112.98 Ų | RDKit |
| LogP | 1.4990000000000003 | RDKit |
| 1.499 | RDKit | |
| Molar Refractivity | 81.43180000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 338.012805512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 338.77 g/mol. Edit any field — others recompute live.
