4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 477955
• Molecular Formular: C14H23N3O3S2
• Molecular Mass: 345.48072
• Monoisotopic Mass: 345.11808361
• SMILES: S(=O)(=O)(N1CCN(Cc2sc(cc2)C2OCCCC2)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C14H23N3O3S2/c15-22(18,19)17-8-6-16(7-9-17)11-12-4-5-14(21-12)13-3-1-2-10-20-13/h4-5,13H,1-3,6-11H2,(H2,15,18,19)
• InChIKey: ZBXUGBMUDBLKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20209649
• LogD (pH = 7.4): 0.83989257
• Log P: 0.85887164
• Molar Refractivity: 87.351 cm^3
• Polarizability: 35.04757 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -1.93
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3