4-{2-[2-(2,1,3-benzoxadiazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 654037
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: S(=O)(=O)(c1ccc(CCn2c(c3cc4c(non4)cc3)ncc2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCn1ccnc1c1ccc2c(c1)non2
• InChI: InChI=1S/C17H15N5O3S/c18-26(23,24)14-4-1-12(2-5-14)7-9-22-10-8-19-17(22)13-3-6-15-16(11-13)21-25-20-15/h1-6,8,10-11H,7,9H2,(H2,18,23,24)
• InChIKey: BBLKFEYTVGOERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2,1,3-benzoxadiazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(2,1,3-benzoxadiazol-5-yl)imidazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[2-(2,1,3-benzoxadiazol-5-yl)-1H-imidazol-1-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.391887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5104223
• LogD (pH = 7.4): 2.0533626
• Log P: 2.0724099
• Molar Refractivity: 106.6134 cm^3
• Polarizability: 38.449493 Å^3
• Polar Surface Area: 116.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -2.98
• Polar Surface Area: 116.9 Å^2
• Rotatable Bonds: 5