2-[(4-aminophenyl)sulfanyl]-N-(4-methoxyphenyl)butanamide

• ChemBase ID: 36144
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: C(=O)(Nc1ccc(cc1)OC)C(Sc1ccc(N)cc1)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)OC)Sc1ccc(cc1)N
• InChI: InChI=1S/C17H20N2O2S/c1-3-16(22-15-10-4-12(18)5-11-15)17(20)19-13-6-8-14(21-2)9-7-13/h4-11,16H,3,18H2,1-2H3,(H,19,20)
• InChIKey: BXOINFDCEKBSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(4-methoxyphenyl)butanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(4-methoxyphenyl)butanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-(4-methoxyphenyl)-butanamide

Database IDs

• MDL Number: MFCD09561150
• PubChem SID: 160999451
• PubChem CID: 20181972

CALCULATED PROPERTIES

• Acid pKa: 14.0227585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.281008
• LogD (pH = 7.4): 3.306765
• Log P: 3.3071036
• Molar Refractivity: 93.5079 cm^3
• Polarizability: 35.185047 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false