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Centyl
CAS: 73-48-3 | C15H14F3N3O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73-48-3
Molecular Formula:
C15H14F3N3O4S2
Molecular Weight:
421.4220000000001 g/mol
Names and Synonyms:
Centyl
Synonym
Intolex
Synonym
Bendroflumethiazide
Synonym
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-, 1,1-dioxide
Synonym
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-benzyl-3,4-dihydro-6-(trifluoromethyl)-, 1,1-dioxide
Synonym
Aprinox
Synonym
Bendrofluazide
Synonym
Bendroflumethiazide
Synonym
Bentride
Synonym
Benuron
Synonym
Benzhydroflumethiazide
Synonym
3-Benzyl-3,4-dihydro-7-sulfamoyl-6-trifluoromethylbenzo-1,2,4-thiadiazine 1,1-dioxide
Synonym
3-Benzyl-3,4-dihydro-7-sulphamoyl-6-trifluoromethylbenzo-1,2,4-thiadiazine 1,1-dioxide
Synonym
3-Benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Synonym
Benzylhydroflumethiazide
Synonym
Benzylrodiuran
Synonym
3-Benzyl-6-trifluoromethyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
Synonym
Nateretin
Synonym
Naturetin
Synonym
Naturine
Synonym
Neonaclex
Synonym
Pluryl
Synonym
Plusuril
Synonym
Repicin
Synonym
Salures
Synonym
Thiazidico
Synonym
6-Trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
Synonym
Benzidroflumetiazide
Synonym
Bristuric
Synonym
Bristuron
Synonym
Flumesil
Synonym
Niagaril
Synonym
Pluryle
Synonym
Poliuron
Synonym
Relan
Synonym
Salural
Synonym
Sodiuretic
Synonym
Urlea
Synonym
Orsile
Synonym
Livesan
Synonym
FT 81
Synonym
Be 724A
Synonym
Sinesalin
Synonym
Neo-Rontyl
Synonym
Sinesaline
Synonym
(±)-Bendroflumethiazide
Synonym
Racemic bendroflumethiazide
Synonym
Rauzide
Synonym
Benzy-Rodiuran
Synonym
Benzydroflumethiazide
Synonym
Corzide
Synonym
Naigaril
Synonym
Nikion
Synonym
Berkozide
Synonym
Relan Beta
Synonym
Flumersil
Synonym
Identifiers:
SMILES:
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChI:
InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 421.4220000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 421.03778258799997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 27 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 118.35999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6254000000000004 | RDKit |
| molecular_mass | 421.42 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)(N)C1=CC2=C(C=C1C(F)(F)F)NC(NS2(=O)=O)CC=3C=CC=CC3 None | Legacy Database |
| cas-inchi | InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) None | Legacy Database |
| cas-inchi-key | InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 221-223 °C None | Legacy Database |
| cas-name | Bendroflumethiazide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 90.6954 | RDKit |