N-benzyl{[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino}sulfonamide

• ChemBase ID: 845563
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: S(=O)(=O)(Nc1c(n2cncc2)cc2c(c1)OCCO2)NCc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1cc2OCCOc2cc1n1cncc1)NCc1ccccc1
• InChI: InChI=1S/C18H18N4O4S/c23-27(24,20-12-14-4-2-1-3-5-14)21-15-10-17-18(26-9-8-25-17)11-16(15)22-7-6-19-13-22/h1-7,10-11,13,20-21H,8-9,12H2
• InChIKey: RBWNTQKRQPKWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[7-(imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.158401
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6422426
• LogD (pH = 7.4): 1.0824722
• Log P: 1.1147768
• Molar Refractivity: 109.931 cm^3
• Polarizability: 40.000282 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -3.9
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4