N-{4-[(4-aminophenyl)sulfanyl]phenyl}-4-(4-methoxybenzenesulfonamido)butanamide

• ChemBase ID: 154374
• Molecular Formular: C23H25N3O4S2
• Molecular Mass: 471.5923
• Monoisotopic Mass: 471.1286483
• SMILES: COc1ccc(cc1)S(=O)(=O)NCCCC(=O)Nc1ccc(cc1)Sc1ccc(cc1)N
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCCC(=O)Nc1ccc(cc1)Sc1ccc(cc1)N
• InChI: InChI=1S/C23H25N3O4S2/c1-30-19-8-14-22(15-9-19)32(28,29)25-16-2-3-23(27)26-18-6-12-21(13-7-18)31-20-10-4-17(24)5-11-20/h4-15,25H,2-3,16,24H2,1H3,(H,26,27)
• InChIKey: LCFUJBSKPDPGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4-aminophenyl)sulfanyl]phenyl}-4-(4-methoxybenzenesulfonamido)butanamide
• IUPAC Traditional name: N-{4-[(4-aminophenyl)sulfanyl]phenyl}-4-(4-methoxybenzenesulfonamido)butanamide
• Synonyms: N-[4-[(4-Aminophenyl)thio]phenyl]-4-[[(4-methoxyphenyl)sulfonyl]amino]-Butanamide; BI-6C9

Database IDs

• CAS Number: 791835-21-7
• MDL Number: MFCD07784498
• PubChem SID: 162248513; 24724408
• PubChem CID: 11547341

CALCULATED PROPERTIES

• Acid pKa: 10.453487
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4333603
• LogD (pH = 7.4): 3.4426007
• Log P: 3.443064
• Molar Refractivity: 130.7766 cm^3
• Polarizability: 50.04447 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: off-white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C23H25N3O4S2

DETAILS

Sigma Aldrich - B0186

Biochem/physiol Actions
BI-6C9 is a tBid inhibitor and antiapoptotic.