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Chlorthalidone
CAS: 77-36-1 | C14H11ClN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-36-1
Molecular Formula:
C14H11ClN2O4S
Molecular Mass:
338.77 g/mol
Names and Synonyms:
Chlorthalidone
Benzenesulfonamide, 2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)-
Benzenesulfonamide, 2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)-
2-Chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide
G 33182
2-Chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide
3-(4′-Chloro-3′-sulfamoylphenyl)-3-hydroxyphthalimidine
Chlorothalidone
Chlortalidone
Chlorthalidon
Chlorthalidone
3-Hydroxy-3-[4-chloro-3-sulfamylphenyl]phthalimidine
Hygroton
1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline
1-Oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxy-isoindolinum
Phthalamudine
1-keto-3-(3′-Sulfamyl-4′-chlorophenyl)-3-hydroxyisoindoline
2-Chloro-5-(3-hydroxy-1-oxoisoindol-3-yl)benzenesulfonamide
Isoren
Natriuran
Oradil
Renon
Saluretin
Zambesil
Igroton
Oxodolin
(±)-Chlorthalidone
(±)-Hygroton
Racemic chlorthalidone
Thalitone
Demi-Regroton
NSC 69200
Higrotona
Higroton
ZINC 00020253
2-Chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide
2-Chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide
Identifiers:
SMILES:
NS(=O)(=O)c1cc(C2(O)N=C(O)c3ccccc32)ccc1Cl
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)
Key Properties
Melting Point
239 °C
CAS Common Chemistry
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 | 338.77 g/mol | CAS Common Chemistry |
| 338.77200000000005 g/mol | RDKit | |
| 338.012805512 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 81.43180000000002 | RDKit |
