6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 4839
• Molecular Formular: C13H9ClN2O4S
• Molecular Mass: 324.73956
• Monoisotopic Mass: 323.99715546
• SMILES: c1c(S(=O)(=O)c2oc3ccc(Cl)cc3c2C)n[nH]c(=O)c1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(o2)S(=O)(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
• InChIKey: FXFPQPNUMWQRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(5-chloro-3-methyl-1-benzofuran-2-ylsulfonyl)-2H-pyridazin-3-one
• Synonyms: 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE

Database IDs

• PubChem SID: 160968271; 99443658
• PubChem CID: 6420118

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.501601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2295408
• LogD (pH = 7.4): 2.200748
• Log P: 2.229924
• Molar Refractivity: 76.6648 cm^3
• Polarizability: 30.90416 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.6
• LOG S: -3.8
• Solubility (Water): 5.16e-02 g/l

DETAILS

DrugBank - DB07187

Drug information: experimental