4-fluoro-N-[3-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 316116
• Molecular Formular: C22H25FN4O2S2
• Molecular Mass: 460.5879032
• Monoisotopic Mass: 460.14029628
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(CC2)NCCc2ncsc2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCCc1cscn1
• InChI: InChI=1S/C22H25FN4O2S2/c23-17-4-6-22(7-5-17)31(28,29)26-19-2-1-3-21(14-19)27-12-9-18(10-13-27)24-11-8-20-15-30-16-25-20/h1-7,14-16,18,24,26H,8-13H2
• InChIKey: XSSGQAUUUSYPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[3-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-N-[3-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• Synonyms: 4-fluoro-N-[3-(4-{[2-(1,3-thiazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9388247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.017826127
• LogD (pH = 7.4): 1.412351
• Log P: 2.0320637
• Molar Refractivity: 121.6898 cm^3
• Polarizability: 46.99316 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.83
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7