N-(2-methoxyethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 456104
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3N(CC2)CCC3)ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc(c1)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H25N3O4S/c1-24-11-7-18-25(22,23)16-6-2-4-14(12-16)17(21)20-10-9-19-8-3-5-15(19)13-20/h2,4,6,12,15,18H,3,5,7-11,13H2,1H3
• InChIKey: FEYCOJZMJUTHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-N-(2-methoxyethyl)benzenesulfonamide
• Synonyms: 3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-N-(2-methoxyethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 96.2892 cm^3
• Polarizability: 37.65697 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.891489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.499722
• LogD (pH = 7.4): -0.7478634
• Log P: 0.20471798

供应商提供(Chembridge)

• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -3.3