N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzenesulfonamide

• ChemBase ID: 501985
• Molecular Formular: C23H28N4O2S2
• Molecular Mass: 456.62402
• Monoisotopic Mass: 456.16536816
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NC(Cc3scnc3)C)CC2)cc1)c1ccccc1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H28N4O2S2/c1-18(15-22-16-24-17-30-22)25-19-11-13-27(14-12-19)21-9-7-20(8-10-21)26-31(28,29)23-5-3-2-4-6-23/h2-10,16-19,25-26H,11-15H2,1H3
• InChIKey: PTKFTHXXHNJLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• Synonyms: N-[4-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.342837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26470423
• LogD (pH = 7.4): 1.5265197
• Log P: 2.4208343
• Molar Refractivity: 126.3645 cm^3
• Polarizability: 49.145103 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: 2.85
• LOG S: -4.25
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7