methyl 2-[1-(benzylsulfamoyl)-3-oxopiperazin-2-yl]acetate

• ChemBase ID: 576009
• Molecular Formular: C14H19N3O5S
• Molecular Mass: 341.38276
• Monoisotopic Mass: 341.10454172
• SMILES: S(=O)(=O)(N1C(C(=O)NCC1)CC(=O)OC)NCc1ccccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H19N3O5S/c1-22-13(18)9-12-14(19)15-7-8-17(12)23(20,21)16-10-11-5-3-2-4-6-11/h2-6,12,16H,7-10H2,1H3,(H,15,19)
• InChIKey: IUPMLUPXZQDVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(benzylsulfamoyl)-3-oxopiperazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(benzylsulfamoyl)-3-oxopiperazin-2-yl]acetate
• Synonyms: methyl {1-[(benzylamino)sulfonyl]-3-oxopiperazin-2-yl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.593314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7997675
• LogD (pH = 7.4): -0.80001086
• Log P: -0.7997644
• Molar Refractivity: 82.2772 cm^3
• Polarizability: 33.24795 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.41
• LOG S: -1.79
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5