N-methyl-4-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 495376
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S(=O)(=O)(c1ccc(CN2CC3C(=O)NCCN3CC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C15H22N4O3S/c1-16-23(21,22)13-4-2-12(3-5-13)10-18-8-9-19-7-6-17-15(20)14(19)11-18/h2-5,14,16H,6-11H2,1H3,(H,17,20)
• InChIKey: QNRLDFOKITYJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-4-({9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)benzenesulfonamide
• Synonyms: N-methyl-4-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.176721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6391497
• LogD (pH = 7.4): -0.9386241
• Log P: -0.4733829
• Molar Refractivity: 88.2852 cm^3
• Polarizability: 35.004875 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.17
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3