CAS 89813-56-9 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-oxo-, 1,1-dioxide (HCID 522931)

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Basic information

CAS: 89813-56-9
Standard SMILES: NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)NS2(=O)=O
InChIKey: CLWJBTNSDQIMNT-UHFFFAOYSA-N
Molecular formula: C7H6ClN3O5S2
Average molar mass: 311.7 g/mol
Monoisotopic mass: 310.94373997

Names & identifiers

Preferred name: 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-oxo-, 1,1-dioxide
IUPAC: 6-chloro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
English name: NSC525339
Molecular formula: C7H6ClN3O5S2
Molecular weight: 311.72

Names & synonyms

89813-56-92H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-oxo-, 1,1-dioxideNSC 5253396-Chloro-1,1,3-trioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide6-chloro-3-OXO-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide 1,1-dioxideAC1LAXKMHydrochlorothiazide Impurity 18Hydrochlorothiazide Impurity 21SCHEMBL7944331DTXSID70335114CLWJBTNSDQIMNT-UHFFFAOYSA-N6-Chloro-7-sulfamyl-3(4h)-oxo-1,2,4-benzothiadiazine-1,1-dioxide

Show more names

Hydrochlorothiazide Impurity NHydrochlorothiazide Impurity 16

NSC525339CID 522931NSC-525339NS001335546-Chloro-1,1,3-trioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide6-chloro-2,3-dihydro-3-oxo-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide

Database identifiers

CAS: 89813-56-9

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 152 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 563

Physicochemical properties

Melting point: 313 °C · 313 °C (decomp)(Solv: water (7732-18-5); ethanol (64-17-5))
Density: 1.809 · 1.809±0.06 g/cm3(Predicted)
pka: 3.76 · 3.76±0.20(Predicted)