3-(benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide

• ChemBase ID: 154638
• Molecular Formular: C20H16Br2N2O3S
• Molecular Mass: 524.22564
• Monoisotopic Mass: 521.92483738
• SMILES: c1ccc(cc1)CNS(=O)(=O)c1cc(ccc1Br)C(=O)Nc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)NC(=O)c1ccc(c(c1)S(=O)(=O)NCc1ccccc1)Br
• InChI: InChI=1S/C20H16Br2N2O3S/c21-16-7-9-17(10-8-16)24-20(25)15-6-11-18(22)19(12-15)28(26,27)23-13-14-4-2-1-3-5-14/h1-12,23H,13H2,(H,24,25)
• InChIKey: SWKAVEUTKGKHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide
• IUPAC Traditional name: 3-(benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide
• Synonyms: 3-[(benzylamino)sulfonyl]-4-bromo-N-(4-bromophenyl)benzamide; 4-Bromo-N-(4-bromophenyl)-3-[[(phenylmethyl)amino]sulfonyl]-benzamide; RAD51-stimulatory compound 1; RS-1

Database IDs

• CAS Number: 312756-74-4
• MDL Number: MFCD00348720
• PubChem SID: 162248776
• PubChem CID: 1039737

CALCULATED PROPERTIES

• Acid pKa: 9.282841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1567526
• LogD (pH = 7.4): 5.15181
• Log P: 5.156816
• Molar Refractivity: 118.5043 cm^3
• Polarizability: 45.293594 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: off-white to light tan powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H16Br2N2O3S

DETAILS

Sigma Aldrich - R9782

Biochem/physiol Actions
RS-1 is a stimulator of the human homologous recombination protein RAD51.