(3R)-6-chloro-1,1-dioxo-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

• ChemBase ID: 125736
• Molecular Formular: C11H14ClN3O4S3
• Molecular Mass: 383.89456
• Monoisotopic Mass: 382.98349662
• SMILES: O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)N[C@@H](N2)CSCC=C)N
• Canonical SMILES: C=CCSC[C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N
• InChI: InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m1/s1
• InChIKey: VGLGVJVUHYTIIU-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6-chloro-1,1-dioxo-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-7-sulfonamide
• IUPAC Traditional name: altizide
• Synonyms: Altizide

Database IDs

• CAS Number: 5588-16-9
• PubChem SID: 162220086
• PubChem CID: 6604323
• CHEMBL: 599870
• Chemspider ID: 5036613
• KEGG ID: D02838
• Wikipedia Title: Altizide

CALCULATED PROPERTIES

• Acid pKa: 9.051268
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.83119017
• LogD (pH = 7.4): 0.8227282
• Log P: 0.8312989
• Molar Refractivity: 89.4859 cm^3
• Polarizability: 35.409878 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 625.8°C
• Density: 1.502 g/mL