2-[(4-aminophenyl)sulfanyl]-N-(quinolin-3-yl)propanamide

• ChemBase ID: 36120
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: C(=O)(Nc1cc2c(nc1)cccc2)C(Sc1ccc(N)cc1)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)N)C)Nc1cnc2c(c1)cccc2
• InChI: InChI=1S/C18H17N3OS/c1-12(23-16-8-6-14(19)7-9-16)18(22)21-15-10-13-4-2-3-5-17(13)20-11-15/h2-12H,19H2,1H3,(H,21,22)
• InChIKey: WJDIHHDBWYMKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(quinolin-3-yl)propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(quinolin-3-yl)propanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-quinolin-3-ylpropanamide

Database IDs

• MDL Number: MFCD09669467
• PubChem SID: 160999427
• PubChem CID: 19059113

CALCULATED PROPERTIES

• Acid pKa: 12.360415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.071937
• LogD (pH = 7.4): 3.099542
• Log P: 3.0999072
• Molar Refractivity: 96.442 cm^3
• Polarizability: 37.475426 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false