4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 504578
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1)N
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H21N3O3S/c1-13-5-6-16(22-13)15-4-2-3-14(11-15)12-18-7-9-19(10-8-18)23(17,20)21/h2-6,11H,7-10,12H2,1H3,(H2,17,20,21)
• InChIKey: CEDNTOBDTKOUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-[3-(5-methyl-2-furyl)benzyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08305951
• LogD (pH = 7.4): 0.90241385
• Log P: 0.93467426
• Molar Refractivity: 89.9745 cm^3
• Polarizability: 36.741688 Å^3
• Polar Surface Area: 79.78 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: 1.22
• LOG S: -1.68
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3