Basic information
- CAS
1824-50-6- Standard SMILES
NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O- InChIKey
BWSSMIJUDVUASQ-UHFFFAOYSA-N- Molecular formula
- C14H14ClN3O4S2
- Average molar mass
- 387.9 g/mol
- Monoisotopic mass
- 387.011426
Overview
Benzylhydrochlorothiazide is a member of benzenes, a sulfonamide, an organochlorine compound, a benzothiadiazine and a secondary amino compound.
Names & identifiers
- Preferred name
- Benzylhydrochlorothiazide
- IUPAC
- 3-benzyl-6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
- English name
- (+)-Benzylhydrochlorothiazide
- Molecular formula
- C14H14ClN3O4S2
- Molecular weight
- 387.86
Names & synonyms
benzylhydrochlorothiazide1824-50-6BehydBenzylhydrochlorthiazideNSC263220DTXSID1045114NSC-263220SU 6227176437APQHDTXCID90251146-Chloro-3,4-dihydro-3-(phenylmethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide3-benzyl-6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^(6),2,4-benzothiadiazine-7-sulfonamide
Show more names
3-benzyl-6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamideBHCThRefChem:118947Benzylhydrochlorothiazide [JAN]NSC 263220MLS0007565972H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-(phenylmethyl)-, 1,1-dioxide3-benzyl-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Database identifiers
- CAS
1824-50-6、96782-97-7、96782-98-8- PubChem CID
- 2348
- DTXSID
DTXSID1045114- ChEMBL
CHEMBL1562084- ChEBI
CHEBI:31269
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 652
Experimental & physicochemical properties
LogP0.93
Physicochemical properties
- Boiling point
- 632.9 · 632.9±65.0 °C(Predicted)
- Density
- 1.526 · 1.526±0.06 g/cm3(Predicted)
- pka
- 8.95 · 8.95±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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