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Molecule
Cyclopenthiazide
CAS: 742-20-1 · C13H18ClN3O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 742-20-1
- Molecular Formula
- C13H18ClN3O4S2
- Molecular Mass
- 379.89 g/mol
Identifiers
CAS Registry Number
742-20-1
SMILES
NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O
InChI Key
BKYKPTRYDKTTJY-UHFFFAOYSA-N
InChI
InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)
Names and Synonyms
- Cyclopenthiazide Common Name
- 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(cyclopentylmethyl)-3,4-dihydro-, 1,1-dioxide Synonym
- Su 8341 Synonym
- 6-Chloro-3-(cyclopentylmethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide Synonym
- 6-Chloro-3-(cyclopentylmethyl)-3,4-dihydro-7-sulfamyl-2H-1,2,4-benzothiadiazine 1,1-dioxide Synonym
- Cyclopenthiazide Synonym
- Navidrex Synonym
- Salimed Synonym
- Cyclomethiazide Synonym
- 6-Chloro-3-cyclopentylmethyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide Synonym
- Cyclometiazid Synonym
- Cyclopentiazid Synonym
- Navidreks Synonym
- Benesal Synonym
- Ciba 8341-Su Synonym
- Salurilo-C Synonym
- Ultra-Minzil Synonym
- Navidrix Synonym
- Salimid Synonym
- Tsiklometiazid Synonym
- NSC 107679 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.89 g/mol | CAS Common Chemistry |
| 379.8910000000002 g/mol | RDKit | |
| 379.891 g/mol | RDKit | |
| 379.874 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=C2C(=CC1Cl)NC(NS2(=O)=O)CC3CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=BKYKPTRYDKTTJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | Cyclopenthiazide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.35999999999999 Ų | RDKit |
| 118.36 Ų | RDKit | |
| LogP | 1.5976000000000001 | RDKit |
| 1.5976 | RDKit | |
| Molar Refractivity | 87.13240000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 379.0427257359999 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
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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 = 379.89 g/mol. Edit any field — others recompute live.
