N-[4-({8-chloro-2H,3H-[1,4]dioxino[2,3-g]quinoxalin-7-yl}sulfamoyl)phenyl]acetamide

• ChemBase ID: 233172
• Molecular Formular: C18H15ClN4O5S
• Molecular Mass: 434.8535
• Monoisotopic Mass: 434.04516828
• SMILES: S(=O)(=O)(Nc1nc2c(nc1Cl)cc1c(c2)OCCO1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc2cc3OCCOc3cc2nc1Cl
• InChI: InChI=1S/C18H15ClN4O5S/c1-10(24)20-11-2-4-12(5-3-11)29(25,26)23-18-17(19)21-13-8-15-16(9-14(13)22-18)28-7-6-27-15/h2-5,8-9H,6-7H2,1H3,(H,20,24)(H,22,23)
• InChIKey: GYTPGODFLSBUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04633104
• PubChem SID: 164289082
• PubChem CID: 2415608

CALCULATED PROPERTIES

• Acid pKa: 7.6109357
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9532983
• LogD (pH = 7.4): 1.7774719
• Log P: 1.9562659
• Molar Refractivity: 106.2826 cm^3
• Polarizability: 42.138885 Å^3
• Polar Surface Area: 119.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%