N-ethyl-N-heptyl-4-(4-methanesulfonamidophenyl)-4-oxobutanamide

• ChemBase ID: 287410
• Molecular Formular: C20H32N2O4S
• Molecular Mass: 396.54408
• Monoisotopic Mass: 396.20827851
• SMILES: O=C(N(CC)CCCCCCC)CCC(=O)c1ccc(NS(=O)(=O)C)cc1
• Canonical SMILES: CCCCCCCN(C(=O)CCC(=O)c1ccc(cc1)NS(=O)(=O)C)CC
• InChI: InChI=1S/C20H32N2O4S/c1-4-6-7-8-9-16-22(5-2)20(24)15-14-19(23)17-10-12-18(13-11-17)21-27(3,25)26/h10-13,21H,4-9,14-16H2,1-3H3
• InChIKey: IJUIQGJHHJVHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-heptyl-4-(4-methanesulfonamidophenyl)-4-oxobutanamide
• IUPAC Traditional name: N-ethyl-N-heptyl-4-(4-methanesulfonamidophenyl)-4-oxobutanamide
• Synonyms: N-Ethyl-N-heptyl-4-(4-(methylsulfonamido)phenyl)-4-oxobutanamide

Database IDs

• CAS Number: 100632-58-4
• PubChem SID: 180672941
• PubChem CID: 14891420

CALCULATED PROPERTIES

• Acid pKa: 8.81847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.383533
• LogD (pH = 7.4): 2.3693419
• Log P: 2.3837178
• Molar Refractivity: 108.0781 cm^3
• Polarizability: 42.684143 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%