N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 466587
• Molecular Formular: C25H24FN3O4S2
• Molecular Mass: 513.6041632
• Monoisotopic Mass: 513.11922648
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(CC1OCCC1)Cc1ccc(OCc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(S(=O)(=O)c1cccc2c1nsn2)CC1CCCO1
• InChI: InChI=1S/C25H24FN3O4S2/c26-20-5-1-4-19(14-20)17-33-21-11-9-18(10-12-21)15-29(16-22-6-3-13-32-22)35(30,31)24-8-2-7-23-25(24)28-34-27-23/h1-2,4-5,7-12,14,22H,3,6,13,15-17H2
• InChIKey: KAIVYCOMBTZNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 0
• Log P: 5.83
• LOG S: -4.49
• Polar Surface Area: 81.62 Å^2

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.022824
• LogD (pH = 7.4): 5.022824
• Log P: 5.022824
• Molar Refractivity: 132.6512 cm^3
• Polarizability: 52.480553 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 8