3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

• ChemBase ID: 130577
• Molecular Formular: C15H14ClN3O4S3
• Molecular Mass: 431.93736
• Monoisotopic Mass: 430.98349662
• SMILES: c1ccc(cc1)CSCC1=Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
• Canonical SMILES: Clc1cc2N=C(CSCc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N
• 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: 3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-2H-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• IUPAC Traditional name: benzothiazide
• Synonyms: Benzthiazide; Benzothiazide; benzthiazide; 苄噻嗪

Database IDs

• CAS Number: 91-33-8
• EC Number: 202-061-0
• MDL Number: MFCD00078969
• PubChem SID: 162224855; 24891974
• PubChem CID: 2343

CALCULATED PROPERTIES

• Acid pKa: 6.4497867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9324813
• LogD (pH = 7.4): 1.2720839
• Log P: 1.9731762
• Molar Refractivity: 104.5741 cm^3
• Polarizability: 41.066883 Å^3
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 42/43
• Safety Statements: 26-36
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base