1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine

• ChemBase ID: 453204
• Molecular Formular: C19H28N4O2S2
• Molecular Mass: 408.58122
• Monoisotopic Mass: 408.16536816
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCc2sccc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1cccs1)C
• InChI: InChI=1S/C19H28N4O2S2/c1-22(2)27(24,25)21-17-5-7-18(8-6-17)23-13-10-16(11-14-23)20-12-9-19-4-3-15-26-19/h3-8,15-16,20-21H,9-14H2,1-2H3
• InChIKey: GLDJRLCTDSDCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(thiophen-2-yl)ethyl]piperidin-4-amine
• Synonyms: N,N-dimethyl-N'-[4-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]sulfamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.237075
• LogD (pH = 7.4): -0.5405049
• Log P: 2.0155005
• Molar Refractivity: 112.2622 cm^3
• Polarizability: 43.83775 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.058074
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.64
• LOG S: -4.76
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4