N-benzyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-sulfonamide

• ChemBase ID: 572645
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: S(=O)(=O)(N1CCN(CC1)C/C=C/c1ccccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCN(CC1)C/C=C/c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-26(25,21-18-20-10-5-2-6-11-20)23-16-14-22(15-17-23)13-7-12-19-8-3-1-4-9-19/h1-12,21H,13-18H2/b12-7+
• InChIKey: NXHBHZTUKSSVIA-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-sulfonamide
• Synonyms: N-benzyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.983702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0364554
• LogD (pH = 7.4): 2.5719125
• Log P: 2.5857058
• Molar Refractivity: 107.1256 cm^3
• Polarizability: 42.125713 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.03
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5