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Molecule
Bendroflumethiazide
CAS: 73-48-3 · C15H14F3N3O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73-48-3
- Molecular Formula
- C15H14F3N3O4S2
- Molecular Mass
- 421.42 g/mol
Identifiers
CAS Registry Number
73-48-3
SMILES
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChI Key
HDWIHXWEUNVBIY-UHFFFAOYSA-N
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)
Names and Synonyms
- 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
- Centyl Synonym
- Intolex 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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.42 g/mol | CAS Common Chemistry |
| 421.4220000000001 g/mol | RDKit | |
| 421.422 g/mol | RDKit | |
| 421.408 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC2=C(C=C1C(F)(F)F)NC(NS2(=O)=O)CC=3C=CC=CC3 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=HDWIHXWEUNVBIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221-223 °C | CAS Common Chemistry |
| Name | Bendroflumethiazide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.35999999999999 Ų | RDKit |
| 118.36 Ų | RDKit | |
| LogP | 1.6254000000000004 | RDKit |
| 1.6254 | RDKit | |
| Molar Refractivity | 90.6954 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 421.03778258799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 = 421.42 g/mol. Edit any field — others recompute live.
