3-(morpholine-4-sulfonyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase ID: 840514
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCc2nccnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCC1)NCCc1cnccn1
• InChI: InChI=1S/C17H20N4O4S/c22-17(20-5-4-15-13-18-6-7-19-15)14-2-1-3-16(12-14)26(23,24)21-8-10-25-11-9-21/h1-3,6-7,12-13H,4-5,8-11H2,(H,20,22)
• InChIKey: HSJZKFPTOPHZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• Synonyms: 3-(morpholin-4-ylsulfonyl)-N-(2-pyrazin-2-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005952
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.509947
• LogD (pH = 7.4): -0.50994265
• Log P: -0.5099425
• Molar Refractivity: 95.5349 cm^3
• Polarizability: 37.32363 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.38
• LOG S: -2.93
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5