N-{8-chloro-2H,3H-[1,4]dioxino[2,3-g]quinoxalin-7-yl}benzenesulfonamide

• ChemBase ID: 233746
• Molecular Formular: C16H12ClN3O4S
• Molecular Mass: 377.80218
• Monoisotopic Mass: 377.02370456
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cc1c(c2)OCCO1)c1ccccc1
• Canonical SMILES: Clc1nc2cc3OCCOc3cc2nc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H12ClN3O4S/c17-15-16(20-25(21,22)10-4-2-1-3-5-10)19-12-9-14-13(8-11(12)18-15)23-6-7-24-14/h1-5,8-9H,6-7H2,(H,19,20)
• InChIKey: RJGXMYNAKHGAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{8-chloro-2H,3H-[1,4]dioxino[2,3-g]quinoxalin-7-yl}benzenesulfonamide
• IUPAC Traditional name: N-{8-chloro-2H,3H-[1,4]dioxino[2,3-g]quinoxalin-7-yl}benzenesulfonamide
• Synonyms: N-(8-chloro-2,3-dihydro[1,4]dioxino[2,3-g]quinoxalin-7-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD02709822
• PubChem SID: 164289656
• PubChem CID: 2405342

CALCULATED PROPERTIES

• Acid pKa: 7.575427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7153363
• LogD (pH = 7.4): 2.528311
• Log P: 2.7185555
• Molar Refractivity: 91.4196 cm^3
• Polarizability: 37.21571 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.427

Product Information

• Purity: 95%