N-(3-{[3-(3-chlorobenzoyl)piperidin-1-yl]sulfonyl}phenyl)acetamide

• ChemBase ID: 526611
• Molecular Formular: C20H21ClN2O4S
• Molecular Mass: 420.90974
• Monoisotopic Mass: 420.09105584
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O4S/c1-14(24)22-18-8-3-9-19(12-18)28(26,27)23-10-4-6-16(13-23)20(25)15-5-2-7-17(21)11-15/h2-3,5,7-9,11-12,16H,4,6,10,13H2,1H3,(H,22,24)
• InChIKey: LBEVJZTVTFCBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[3-(3-chlorobenzoyl)piperidin-1-yl]sulfonyl}phenyl)acetamide
• IUPAC Traditional name: N-{3-[3-(3-chlorobenzoyl)piperidin-1-ylsulfonyl]phenyl}acetamide
• Synonyms: N-(3-{[3-(3-chlorobenzoyl)-1-piperidinyl]sulfonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7805605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.851641
• LogD (pH = 7.4): 2.8516407
• Log P: 2.851641
• Molar Refractivity: 109.7221 cm^3
• Polarizability: 42.361458 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.79
• LOG S: -5.24
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4