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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
Intolex
Bendroflumethiazide
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3,4-dihydro-3-(phenylmethyl)-6-(trifluoromethyl)-, 1,1-dioxide
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-benzyl-3,4-dihydro-6-(trifluoromethyl)-, 1,1-dioxide
Aprinox
Bendrofluazide
Bendroflumethiazide
Bentride
Benuron
Benzhydroflumethiazide
3-Benzyl-3,4-dihydro-7-sulfamoyl-6-trifluoromethylbenzo-1,2,4-thiadiazine 1,1-dioxide
3-Benzyl-3,4-dihydro-7-sulphamoyl-6-trifluoromethylbenzo-1,2,4-thiadiazine 1,1-dioxide
3-Benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Benzylhydroflumethiazide
Benzylrodiuran
3-Benzyl-6-trifluoromethyl-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
Nateretin
Naturetin
Naturine
Neonaclex
Pluryl
Plusuril
Repicin
Salures
Thiazidico
6-Trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
Benzidroflumetiazide
Bristuric
Bristuron
Flumesil
Niagaril
Pluryle
Poliuron
Relan
Salural
Sodiuretic
Urlea
Orsile
Livesan
FT 81
Be 724A
Sinesalin
Neo-Rontyl
Sinesaline
(±)-Bendroflumethiazide
Racemic bendroflumethiazide
Rauzide
Benzy-Rodiuran
Benzydroflumethiazide
Corzide
Naigaril
Nikion
Berkozide
Relan Beta
Flumersil
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 1.6254000000000004 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 90.6954 | RDKit |
