N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 356351
• Molecular Formular: C24H22FN3O3S2
• Molecular Mass: 483.5781832
• Monoisotopic Mass: 483.1086618
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(C1CC1)Cc1ccc(cc1)OCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1ccc(cc1)CN(S(=O)(=O)c1cccc2c1nsn2)C1CC1
• InChI: InChI=1S/C24H22FN3O3S2/c25-19-8-4-17(5-9-19)14-15-31-21-12-6-18(7-13-21)16-28(20-10-11-20)33(29,30)23-3-1-2-22-24(23)27-32-26-22/h1-9,12-13,20H,10-11,14-16H2
• InChIKey: IGBHMSHICNTHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: N-cyclopropyl-N-{4-[2-(4-fluorophenyl)ethoxy]benzyl}-2,1,3-benzothiadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3584604
• LogD (pH = 7.4): 5.3584604
• Log P: 5.3584604
• Molar Refractivity: 126.3627 cm^3
• Polarizability: 49.858418 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.86
• LOG S: -4.98
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 8