N-benzyl{[2-(1H-imidazol-1-yl)pyridin-3-yl]amino}sulfonamide

• ChemBase ID: 552053
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: S(=O)(=O)(Nc1c(n2cncc2)nccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1cccnc1n1cncc1)NCc1ccccc1
• InChI: InChI=1S/C15H15N5O2S/c21-23(22,18-11-13-5-2-1-3-6-13)19-14-7-4-8-17-15(14)20-10-9-16-12-20/h1-10,12,18-19H,11H2
• InChIKey: UFMLWNORGTURLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[2-(1H-imidazol-1-yl)pyridin-3-yl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[2-(imidazol-1-yl)pyridin-3-yl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[2-(1H-imidazol-1-yl)pyridin-3-yl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.491261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53828996
• LogD (pH = 7.4): 0.9519832
• Log P: 0.9784294
• Molar Refractivity: 97.1302 cm^3
• Polarizability: 34.12321 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.63
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4