N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide

• ChemBase ID: 4193
• Molecular Formular: C24H26FN3O4S
• Molecular Mass: 471.5443432
• Monoisotopic Mass: 471.16280555
• SMILES: c1cccc(c1O)CNC1CCN(CC1)S(=O)(=O)Nc1cc(ccc1)Oc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Oc1cccc(c1)NS(=O)(=O)N1CCC(CC1)NCc1ccccc1O
• InChI: InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2
• InChIKey: JHHBGNIRSUTQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide
• IUPAC Traditional name: N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide
• Synonyms: 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE

Database IDs

• PubChem SID: 46508738; 160967625
• PubChem CID: 5287728

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.103193
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.07302014
• LogD (pH = 7.4): 1.1630342
• Log P: 1.8614621
• Molar Refractivity: 124.5164 cm^3
• Polarizability: 48.814198 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.37
• LOG S: -4.23
• Solubility (Water): 2.80e-02 g/l

DETAILS

DrugBank - DB04632

Drug information: experimental