ethyl 6-(5-benzenesulfonamidopyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate

• ChemBase ID: 313224
• Molecular Formular: C21H18N4O4S
• Molecular Mass: 422.45702
• Monoisotopic Mass: 422.10487608
• SMILES: c1ncc(cc1NS(=O)(=O)c1ccccc1)c1ccc2n(c1)c(cn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n1cc(cc2)c1cncc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H18N4O4S/c1-2-29-21(26)19-13-23-20-9-8-15(14-25(19)20)16-10-17(12-22-11-16)24-30(27,28)18-6-4-3-5-7-18/h3-14,24H,2H2,1H3
• InChIKey: SEKOTFCHZNXZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(5-benzenesulfonamidopyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(5-benzenesulfonamidopyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate
• Synonyms: HS-173

Database IDs

• CAS Number: 1276110-06-5

CALCULATED PROPERTIES

• Acid pKa: 7.1545324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9221601
• LogD (pH = 7.4): 1.5948766
• Log P: 1.9570537
• Molar Refractivity: 112.3993 cm^3
• Polarizability: 44.468964 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PI3K

Product Information

• Salt Data: Free Base