N4-(3-methanesulfonamidophenyl)morpholine-2,4-dicarboxamide

• ChemBase ID: 382990
• Molecular Formular: C13H18N4O5S
• Molecular Mass: 342.37082
• Monoisotopic Mass: 342.0997907
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(C(=O)N)OCC2)ccc1)C
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C13H18N4O5S/c1-23(20,21)16-10-4-2-3-9(7-10)15-13(19)17-5-6-22-11(8-17)12(14)18/h2-4,7,11,16H,5-6,8H2,1H3,(H2,14,18)(H,15,19)
• InChIKey: ZRRFCSFEPQPYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(3-methanesulfonamidophenyl)morpholine-2,4-dicarboxamide
• IUPAC Traditional name: N4-(3-methanesulfonamidophenyl)morpholine-2,4-dicarboxamide
• Synonyms: N~4~-{3-[(methylsulfonyl)amino]phenyl}morpholine-2,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481737
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6376417
• LogD (pH = 7.4): -1.6407745
• Log P: -1.6376015
• Molar Refractivity: 82.8009 cm^3
• Polarizability: 32.20356 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.59
• LOG S: -1.65
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 3