N-(2-methanesulfonylethyl)-3-{[4-(methylamino)piperidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 750869
• Molecular Formular: C16H25N3O5S2
• Molecular Mass: 403.5168
• Monoisotopic Mass: 403.12356292
• SMILES: S(=O)(=O)(N1CCC(CC1)NC)c1cc(C(=O)NCCS(=O)(=O)C)ccc1
• Canonical SMILES: CNC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O5S2/c1-17-14-6-9-19(10-7-14)26(23,24)15-5-3-4-13(12-15)16(20)18-8-11-25(2,21)22/h3-5,12,14,17H,6-11H2,1-2H3,(H,18,20)
• InChIKey: OYRBSOINIYRLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-3-{[4-(methylamino)piperidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-(2-methanesulfonylethyl)-3-[4-(methylamino)piperidin-1-ylsulfonyl]benzamide
• Synonyms: 3-{[4-(methylamino)piperidin-1-yl]sulfonyl}-N-[2-(methylsulfonyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994656
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.8076816
• LogD (pH = 7.4): -4.364636
• Log P: -1.5756042
• Molar Refractivity: 100.2082 cm^3
• Polarizability: 40.07543 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.47
• LOG S: -3.05
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6