6-chloro-4-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

• ChemBase ID: 170846
• Molecular Formular: C8H10ClN3O5S2
• Molecular Mass: 327.7651
• Monoisotopic Mass: 326.97504012
• SMILES: c1c(c(cc2c1S(=O)(=O)NCN2CO)Cl)S(=O)(=O)N
• Canonical SMILES: OCN1CNS(=O)(=O)c2c1cc(Cl)c(c2)S(=O)(=O)N
• InChI: InChI=1S/C8H10ClN3O5S2/c9-5-1-6-8(2-7(5)18(10,14)15)19(16,17)11-3-12(6)4-13/h1-2,11,13H,3-4H2,(H2,10,14,15)
• InChIKey: HPPIFDULMJZMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(hydroxymethyl)-1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• IUPAC Traditional name: 6-chloro-4-(hydroxymethyl)-1,1-dioxo-2,3-dihydro-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• Synonyms: N4-Hydroxymethyl Hydrochlorothiazide

Database IDs

• CAS Number: 1216599-78-8
• PubChem SID: 164226756
• PubChem CID: 57369353

CALCULATED PROPERTIES

• Acid pKa: 9.02596
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5204677
• LogD (pH = 7.4): -0.5293805
• Log P: -0.52035314
• Molar Refractivity: 68.4462 cm^3
• Polarizability: 27.858423 Å^3
• Polar Surface Area: 129.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H947855

Byproduct of Hydrochlorothiazide production.