4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazine-1-sulfonamide

• ChemBase ID: 334601
• Molecular Formular: C11H15N5O3S
• Molecular Mass: 297.3335
• Monoisotopic Mass: 297.08956037
• SMILES: S(=O)(=O)(N1CCN(Cc2c3c(non3)ccc2)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C11H15N5O3S/c12-20(17,18)16-6-4-15(5-7-16)8-9-2-1-3-10-11(9)14-19-13-10/h1-3H,4-8H2,(H2,12,17,18)
• InChIKey: NTSAUHCRLSWLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazine-1-sulfonamide
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazine-1-sulfonamide
• Synonyms: 4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.41828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3817835
• LogD (pH = 7.4): -0.6476196
• Log P: -0.6223364
• Molar Refractivity: 73.3745 cm^3
• Polarizability: 29.85333 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.84
• LOG S: -0.95
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 2