2-[(4-aminophenyl)sulfanyl]-N-[4-(ethanesulfonyl)phenyl]propanamide

• ChemBase ID: 36142
• Molecular Formular: C17H19N3O4S2
• Molecular Mass: 393.48046
• Monoisotopic Mass: 393.0816981
• SMILES: S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)C(Sc2ccc(N)cc2)C)cc1
• Canonical SMILES: CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)C(Sc1ccc(cc1)N)C
• InChI: InChI=1S/C17H19N3O4S2/c1-11(25-15-7-3-13(18)4-8-15)17(22)19-14-5-9-16(10-6-14)26(23,24)20-12(2)21/h3-11H,18H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: GDBKQIHJJJZWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-[4-(ethanesulfonyl)phenyl]propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-[4-(ethanesulfonyl)phenyl]propanamide
• Synonyms: N-{4-[(Acetylamino)sulfonyl]phenyl}-2-[(4-aminophenyl)thio]propanamide

Database IDs

• MDL Number: MFCD09669495
• PubChem SID: 160999449
• PubChem CID: 19059134

CALCULATED PROPERTIES

• Acid pKa: 4.562151
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8293637
• LogD (pH = 7.4): 0.59833556
• Log P: 1.1749414
• Molar Refractivity: 104.2445 cm^3
• Polarizability: 39.893646 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false