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Cyclopenthiazide
CAS: 742-20-1 | C13H18ClN3O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
742-20-1
Molecular Formula:
C13H18ClN3O4S2
Molecular Mass:
379.89 g/mol
Names and Synonyms:
Cyclopenthiazide
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(cyclopentylmethyl)-3,4-dihydro-, 1,1-dioxide
Su 8341
6-Chloro-3-(cyclopentylmethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
6-Chloro-3-(cyclopentylmethyl)-3,4-dihydro-7-sulfamyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
Cyclopenthiazide
Navidrex
Salimed
Cyclomethiazide
6-Chloro-3-cyclopentylmethyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
Cyclometiazid
Cyclopentiazid
Navidreks
Benesal
Ciba 8341-Su
Salurilo-C
Ultra-Minzil
Navidrix
Salimid
Tsiklometiazid
NSC 107679
Identifiers:
SMILES:
NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O
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)
Key Properties
Melting Point
238 °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 | 379.89 g/mol | CAS Common Chemistry |
| 379.8910000000002 g/mol | RDKit | |
| 379.0427257359999 g/mol | RDKit | |
| 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 |
| LogP | 1.5976000000000001 | RDKit |
| Molar Refractivity | 87.13240000000003 | RDKit |
