6-chloro-1,1-dioxo-3-({[(2H5)phenyl(2H2)methyl]sulfanyl}methyl)-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide

• ChemBase ID: 161323
• Molecular Formular: C15H14ClN3O4S3
• Molecular Mass: 431.93736
• Monoisotopic Mass: 430.98349662
• SMILES: c1(c(cc2c(c1)NC(=NS2(=O)=O)CSCc1ccccc1)S(=O)(=O)N)Cl
• Canonical SMILES: Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1
• InChI: InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
• InChIKey: NDTSRXAMMQDVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,1-dioxo-3-({[(^2H₅)phenyl(^2H₂)methyl]sulfanyl}methyl)-4H-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• IUPAC Traditional name: 6-chloro-1,1-dioxo-3-({[(^2H₅)phenyl(^2H₂)methyl]sulfanyl}methyl)-4H-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• Synonyms: 6-Chloro-3-[[(phenylmethyl-d7)thio]methyl]-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide; 3-[(Benzylthio-d7)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide; Aquatag-d7; Benzothiazide-d7; Dihydrex-d7; Diucen-d7; Diucene-d7; Edemex-d7; ExNa-d7; Exosalt-d7; Fovane-d7; Freeuril-d7; HyDrine-d7; Lemazide-d7; P 1393-d7; Pfizer 1393-d7; Proaqua-d7; Regulon-d7; Urese-d7; Benzthiazide-d7

Database IDs

• PubChem SID: 162255458
• PubChem CID: 71313728

CALCULATED PROPERTIES

• Acid pKa: 8.766833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8404658
• LogD (pH = 7.4): 1.8236142
• Log P: 1.840787
• Molar Refractivity: 104.1407 cm^3
• Polarizability: 41.098656 Å^3
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B209927

Labelled Benzthiazide (B209925). Benzthiazide is a diuretic, antihypertensive agent.

REFERENCES

• Mollica, J., et al.: J. Pharm. Sci., 58, 635 (1969)
• Chienthavorn, O., et al.: J. Pharm. Biomed. Anal., 36, 477 (1969)