N-(furan-3-ylmethyl)-4-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzamide

• ChemBase ID: 350504
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(N1C[C@H](NCC1)C)c1ccc(C(=O)NCc2cocc2)cc1
• Canonical SMILES: C[C@H]1NCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCc1cocc1
• InChI: InChI=1S/C17H21N3O4S/c1-13-11-20(8-7-18-13)25(22,23)16-4-2-15(3-5-16)17(21)19-10-14-6-9-24-12-14/h2-6,9,12-13,18H,7-8,10-11H2,1H3,(H,19,21)/t13-/m1/s1
• InChIKey: YIZMHWOKAYLBQB-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-4-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-(furan-3-ylmethyl)-4-[(3R)-3-methylpiperazin-1-ylsulfonyl]benzamide
• Synonyms: N-(3-furylmethyl)-4-{[(3R)-3-methyl-1-piperazinyl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89653987
• LogD (pH = 7.4): 0.6144634
• Log P: 0.8463104
• Molar Refractivity: 94.2846 cm^3
• Polarizability: 36.785286 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.51
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4