N-{[4-(benzyloxy)phenyl](methyl)-λ4-sulfanylidene}-4-methylbenzene-1-sulfonamide

• ChemBase ID: 154911
• Molecular Formular: C21H21NO3S2
• Molecular Mass: 399.52634
• Monoisotopic Mass: 399.09628554
• SMILES: Cc1ccc(cc1)S(=O)(=O)/N=S(\C)/c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)/N=S(/c1ccc(cc1)OCc1ccccc1)\C
• InChI: InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3
• InChIKey: IMUPOWQOXOCVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(benzyloxy)phenyl](methyl)-λ^4-sulfanylidene}-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-{[4-(benzyloxy)phenyl](methyl)-λ^4-sulfanylidene}-4-methylbenzenesulfonamide
• Synonyms: N-{[4-(Benzyloxy)phenyl](methyl)-γ4-sulfanylidene}-4-methylbenzenesulfonamide; S-[p-(Benzyloxy)phenyl]-S-methyl-N-(p-tolylsulfonyl)-sulfilimine; Triphenyl compound A; TPh A

Database IDs

• CAS Number: 21306-65-0
• MDL Number: MFCD01312191
• PubChem SID: 162249049
• PubChem CID: 9583267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9454045
• LogD (pH = 7.4): 3.9456124
• Log P: 3.945615
• Molar Refractivity: 111.7096 cm^3
• Polarizability: 44.024704 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >30 mg/mL
• Apperance: white powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H21NO3S2

DETAILS

Sigma Aldrich - T6205

Biochem/physiol Actions
TPh A is an inhibitor of the nuclear protein pirin. TPh A (Triphenyl compound A) inhibits the interaction between Bcl3 oncoprotein and the nuclear protein pirin. TPh A inihibits melanoma cell migration.