4-tert-butyl-N-[4-(1H-imidazol-1-yl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 154130
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)n1ccnc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)C(C)(C)C)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H21N3O2S/c1-19(2,3)15-4-10-18(11-5-15)25(23,24)21-16-6-8-17(9-7-16)22-13-12-20-14-22/h4-14,21H,1-3H3
• InChIKey: XQABBHBFHWHMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-[4-(1H-imidazol-1-yl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-tert-butyl-N-[4-(imidazol-1-yl)phenyl]benzenesulfonamide
• Synonyms: Benzenesulfonamide,4-(1,1-dimethylethyl)-N-[4-(1H-imidazol-1-yl)phenyl]; [4-t-Butylphenyl]-N-(4-imidazol-1-yl phenyl)sulfonamide; ISCK03

Database IDs

• CAS Number: 945526-43-2
• MDL Number: MFCD12031591
• PubChem SID: 162248269
• PubChem CID: 3792751

CALCULATED PROPERTIES

• Acid pKa: 8.45593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8079724
• LogD (pH = 7.4): 3.3769677
• Log P: 3.4495
• Molar Refractivity: 109.5045 cm^3
• Polarizability: 39.55623 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL; H2O: insoluble
• Apperance: yellow solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H21N3O2S

DETAILS

Sigma Aldrich - I6410

Biochem/physiol Actions
ISCK03 inhibits in vitro phosphorylation of c-Kit in a dose dependent manner. ISCK03 inhibits SCF (stem cell factor)-induced c-kit phosphorylation in 501mel human melanoma cells. Complete inhibition was observed with 1 and 5 μM ISCK03.