[(3-{2-[4-(2-chlorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 561665
• Molecular Formular: C25H30ClN3O3S2
• Molecular Mass: 520.107
• Monoisotopic Mass: 519.14171152
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H30ClN3O3S2/c1-27(20-23-8-5-17-33-23)19-21-6-4-7-22(18-21)32-16-15-28-11-13-29(14-12-28)34(30,31)25-10-3-2-9-24(25)26/h2-10,17-18H,11-16,19-20H2,1H3
• InChIKey: WUQDPJWNQFYWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{2-[4-(2-chlorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(3-{2-[4-(2-chlorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• Synonyms: 1-[3-(2-{4-[(2-chlorophenyl)sulfonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4089265
• LogD (pH = 7.4): 3.6902423
• Log P: 4.700594
• Molar Refractivity: 139.4616 cm^3
• Polarizability: 54.913044 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.13
• LOG S: -3.03
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9