2-[(4-aminophenyl)sulfanyl]-N-(4-butylphenyl)acetamide

• ChemBase ID: 44266
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: C(=O)(Nc1ccc(cc1)CCCC)CSc1ccc(N)cc1
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)CSc1ccc(cc1)N
• InChI: InChI=1S/C18H22N2OS/c1-2-3-4-14-5-9-16(10-6-14)20-18(21)13-22-17-11-7-15(19)8-12-17/h5-12H,2-4,13,19H2,1H3,(H,20,21)
• InChIKey: UBVXGSIJWMJKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(4-butylphenyl)acetamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(4-butylphenyl)acetamide
• Synonyms: 2-[(4-Aminophenyl)sulfanyl]-N-(4-butylphenyl)-acetamide; 2-[(4-Aminophenyl)thio]-N-(4-butylphenyl)acetamide; 2-[(4-aminophenyl)sulfanyl]-N-(4-butylphenyl)acetamide

Database IDs

• CAS Number: 763128-02-5
• MDL Number: MFCD05155026
• PubChem SID: 162049029
• PubChem CID: 5006153

CALCULATED PROPERTIES

• Acid pKa: 13.907116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1957636
• LogD (pH = 7.4): 4.2202935
• Log P: 4.220616
• Molar Refractivity: 96.871 cm^3
• Polarizability: 36.28836 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%