N-[3-(4-{[1-(2-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide

• ChemBase ID: 328467
• Molecular Formular: C21H28ClN3O2S
• Molecular Mass: 421.98392
• Monoisotopic Mass: 421.15907583
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(NC(c3c(Cl)cccc3)C)CC2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C21H28ClN3O2S/c1-3-28(26,27)24-18-7-6-8-19(15-18)25-13-11-17(12-14-25)23-16(2)20-9-4-5-10-21(20)22/h4-10,15-17,23-24H,3,11-14H2,1-2H3
• InChIKey: ASIGQJZGJKVCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[1-(2-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[3-(4-{[1-(2-chlorophenyl)ethyl]amino}piperidin-1-yl)phenyl]ethanesulfonamide
• Synonyms: N-[3-(4-{[1-(2-chlorophenyl)ethyl]amino}-1-piperidinyl)phenyl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3401575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28135037
• LogD (pH = 7.4): 1.7179079
• Log P: 3.161886
• Molar Refractivity: 116.0348 cm^3
• Polarizability: 45.600754 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.05
• LOG S: -4.51
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5