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

• ChemBase ID: 36139
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: c1(c(NC(=O)CSc2ccc(N)cc2)cccc1)C(=O)N
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CSc1ccc(cc1)N
• InChI: InChI=1S/C15H15N3O2S/c16-10-5-7-11(8-6-10)21-9-14(19)18-13-4-2-1-3-12(13)15(17)20/h1-8H,9,16H2,(H2,17,20)(H,18,19)
• InChIKey: INBCHMQZPWITQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07561693
• PubChem SID: 160999446
• PubChem CID: 20181776

CALCULATED PROPERTIES

• Acid pKa: 12.281689
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8519732
• LogD (pH = 7.4): 1.8738372
• Log P: 1.8741286
• Molar Refractivity: 87.1052 cm^3
• Polarizability: 31.820936 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false