N-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide

• ChemBase ID: 594842
• Molecular Formular: C24H30N4O2S2
• Molecular Mass: 470.6506
• Monoisotopic Mass: 470.18101822
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCCc2c(ncs2)C)cc1)c1ccccc1
• Canonical SMILES: Cc1ncsc1CCCNC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H30N4O2S2/c1-19-24(31-18-26-19)8-5-15-25-20-13-16-28(17-14-20)22-11-9-21(10-12-22)27-32(29,30)23-6-3-2-4-7-23/h2-4,6-7,9-12,18,20,25,27H,5,8,13-17H2,1H3
• InChIKey: IOESNIXPELWWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• Synonyms: N-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.35213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40732408
• LogD (pH = 7.4): 1.6023796
• Log P: 2.5001822
• Molar Refractivity: 131.1818 cm^3
• Polarizability: 50.90178 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -5.16
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8