2-chloro-N-{3-[(pyridin-2-ylsulfanyl)methyl]phenyl}propanamide

• ChemBase ID: 266308
• Molecular Formular: C15H15ClN2OS
• Molecular Mass: 306.8104
• Monoisotopic Mass: 306.05936179
• SMILES: C(=O)(Nc1cc(CSc2ncccc2)ccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)CSc1ccccn1
• InChI: InChI=1S/C15H15ClN2OS/c1-11(16)15(19)18-13-6-4-5-12(9-13)10-20-14-7-2-3-8-17-14/h2-9,11H,10H2,1H3,(H,18,19)
• InChIKey: FFNUPVVYLPSZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-[(pyridin-2-ylsulfanyl)methyl]phenyl}propanamide
• IUPAC Traditional name: 2-chloro-N-{3-[(pyridin-2-ylsulfanyl)methyl]phenyl}propanamide
• Synonyms: 2-chloro-N-{3-[(pyridin-2-ylsulfanyl)methyl]phenyl}propanamide

Database IDs

• MDL Number: MFCD16040006
• PubChem SID: 164322218
• PubChem CID: 47002665

CALCULATED PROPERTIES

• Acid pKa: 13.288487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.939535
• LogD (pH = 7.4): 3.9427204
• Log P: 3.9427617
• Molar Refractivity: 85.7454 cm^3
• Polarizability: 32.46339 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 3.513

Product Information

• Purity: 95%