N-(3-chloroquinoxalin-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase ID: 229405
• Molecular Formular: C16H12ClN3O4S
• Molecular Mass: 377.80218
• Monoisotopic Mass: 377.02370456
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Clc1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H12ClN3O4S/c17-15-16(19-12-4-2-1-3-11(12)18-15)20-25(21,22)10-5-6-13-14(9-10)24-8-7-23-13/h1-6,9H,7-8H2,(H,19,20)
• InChIKey: FLYSTJPGXIHABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloroquinoxalin-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC Traditional name: N-(3-chloroquinoxalin-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid (3-chloro-quinoxalin-2-yl)-amide

Database IDs

• MDL Number: MFCD03651820
• PubChem SID: 164285315
• PubChem CID: 2366506

CALCULATED PROPERTIES

• Acid pKa: 7.5467515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7151177
• LogD (pH = 7.4): 2.5186942
• Log P: 2.7185555
• Molar Refractivity: 91.4196 cm^3
• Polarizability: 37.221657 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.345

Product Information

• Purity: 95%