butyl 4-{2-[(4-aminophenyl)sulfanyl]acetamido}benzoate

• ChemBase ID: 36146
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: C(=O)(c1ccc(NC(=O)CSc2ccc(N)cc2)cc1)OCCCC
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)CSc1ccc(cc1)N
• InChI: InChI=1S/C19H22N2O3S/c1-2-3-12-24-19(23)14-4-8-16(9-5-14)21-18(22)13-25-17-10-6-15(20)7-11-17/h4-11H,2-3,12-13,20H2,1H3,(H,21,22)
• InChIKey: DNUIRGCNUJGMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-{2-[(4-aminophenyl)sulfanyl]acetamido}benzoate
• IUPAC Traditional name: butyl 4-{2-[(4-aminophenyl)sulfanyl]acetamido}benzoate
• Synonyms: Butyl 4-({[(4-aminophenyl)thio]acetyl}amino)-benzoate

Database IDs

• MDL Number: MFCD09561915
• PubChem SID: 160999453
• PubChem CID: 20407529

CALCULATED PROPERTIES

• Acid pKa: 12.971723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6778371
• LogD (pH = 7.4): 3.7005656
• Log P: 3.7008643
• Molar Refractivity: 103.9257 cm^3
• Polarizability: 38.92715 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false