2-[(4-aminophenyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

• ChemBase ID: 36118
• Molecular Formular: C15H17N3O3S2
• Molecular Mass: 351.44378
• Monoisotopic Mass: 351.07113342
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C(Sc2ccc(N)cc2)C)cc1)N
• Canonical SMILES: O=C(C(Sc1ccc(cc1)N)C)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H17N3O3S2/c1-10(22-13-6-2-11(16)3-7-13)15(19)18-12-4-8-14(9-5-12)23(17,20)21/h2-10H,16H2,1H3,(H,18,19)(H2,17,20,21)
• InChIKey: ODJJOKMPVQJHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-[4-(aminosulfonyl)-phenyl]propanamide

Database IDs

• MDL Number: MFCD09561726
• PubChem SID: 160999425
• PubChem CID: 20182797

CALCULATED PROPERTIES

• Acid pKa: 10.269888
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5251077
• LogD (pH = 7.4): 1.5474652
• Log P: 1.5482833
• Molar Refractivity: 94.6786 cm^3
• Polarizability: 36.11943 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false