4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]piperazine-1-sulfonamide

• ChemBase ID: 467967
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1CCN(C(=O)[C@@H](c2cc3c(cc2)cccc3)O)CC1)N
• Canonical SMILES: O=C([C@@H](c1ccc2c(c1)cccc2)O)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c17-24(22,23)19-9-7-18(8-10-19)16(21)15(20)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11,15,20H,7-10H2,(H2,17,22,23)/t15-/m1/s1
• InChIKey: BIRBXZCLLSIEOX-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]piperazine-1-sulfonamide
• Synonyms: 4-[(2R)-2-hydroxy-2-(2-naphthyl)acetyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.375897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36128026
• LogD (pH = 7.4): -0.3613209
• Log P: -0.36127976
• Molar Refractivity: 89.4666 cm^3
• Polarizability: 36.81329 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -2.96
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 2