S-(6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl)-1-hydroxymethanesulfonamido

• ChemBase ID: 178015
• Molecular Formular: C8H10ClN3O5S2
• Molecular Mass: 327.7651
• Monoisotopic Mass: 326.97504012
• SMILES: c1c(c(cc2c1S(=O)(=O)NCN2)Cl)S(=O)(=O)NCO
• Canonical SMILES: OCNS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
• InChI: InChI=1S/C8H10ClN3O5S2/c9-5-1-6-8(19(16,17)11-3-10-6)2-7(5)18(14,15)12-4-13/h1-2,10-13H,3-4H2
• InChIKey: DWCGRFYVKAMNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazin-7-yl)-1-hydroxymethanesulfonamido
• IUPAC Traditional name: S-(6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazin-7-yl)-1-hydroxymethanesulfonamido
• Synonyms: 6-Chloro-3,4-dihydro-N-(hydroxymethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide; 7-Sulfonamido-N-hydroxymethyl Hydrochlorothiazide

Database IDs

• CAS Number: 2958-18-1
• PubChem SID: 164233925
• PubChem CID: 46783734

CALCULATED PROPERTIES

• Acid pKa: 9.013468
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.9320609
• LogD (pH = 7.4): -0.9412432
• Log P: -0.93194276
• Molar Refractivity: 69.1081 cm^3
• Polarizability: 27.859844 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol,
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - S699385

Intermediate in the production of Hydrochlorothiazide.