3-[(2,5-dimethylphenyl)sulfamoyl]-4-methyl-N-(2-phenylphenyl)benzamide

• ChemBase ID: 154802
• Molecular Formular: C28H26N2O3S
• Molecular Mass: 470.58264
• Monoisotopic Mass: 470.1664137
• SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1cc(ccc1C)C(=O)Nc1ccccc1c1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1cc(ccc1C)C(=O)Nc1ccccc1c1ccccc1)C
• InChI: InChI=1S/C28H26N2O3S/c1-19-13-14-20(2)26(17-19)30-34(32,33)27-18-23(16-15-21(27)3)28(31)29-25-12-8-7-11-24(25)22-9-5-4-6-10-22/h4-18,30H,1-3H3,(H,29,31)
• InChIKey: BWWPVIRXNOWQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,5-dimethylphenyl)sulfamoyl]-4-methyl-N-(2-phenylphenyl)benzamide
• IUPAC Traditional name: 3-[(2,5-dimethylphenyl)sulfamoyl]-4-methyl-N-(2-phenylphenyl)benzamide
• Synonyms: N-[1,1′-Biphenyl]-2-yl-3-[[(2,5-dimethylphenyl)amino]sulfonyl]-4-methyl-benzamide; SID 17413034; SF-22

Database IDs

• CAS Number: 824981-55-7
• MDL Number: MFCD06623281
• PubChem SID: 162248940
• PubChem CID: 2223246

CALCULATED PROPERTIES

• Acid pKa: 7.8495016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.738569
• LogD (pH = 7.4): 6.6255116
• Log P: 6.7402854
• Molar Refractivity: 138.6835 cm^3
• Polarizability: 54.068584 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble26 mg/mL
• Apperance: solid

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): C28H26N2O3S

DETAILS

Sigma Aldrich - S5076

Biochem/physiol Actions
SF-22 is a potent, selective NPY Y2 receptor antagonist; highly brain-penetrant