4-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

• ChemBase ID: 679515
• Molecular Formular: C19H17N3O5S2
• Molecular Mass: 431.48538
• Monoisotopic Mass: 431.06096266
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)S(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C19H17N3O5S2/c23-19(12-6-7-15-16(9-12)27-11-26-15)13-3-2-8-22(10-13)29(24,25)17-5-1-4-14-18(17)21-28-20-14/h1,4-7,9,13H,2-3,8,10-11H2
• InChIKey: OVIIYDKMDREOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-ylsulfonyl]-2,1,3-benzothiadiazole
• Synonyms: 1,3-benzodioxol-5-yl[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242426
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7767484
• LogD (pH = 7.4): 2.7767484
• Log P: 2.7767484
• Molar Refractivity: 106.3036 cm^3
• Polarizability: 42.587814 Å^3
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.57
• LOG S: -2.25
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 3