4-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 569728
• Molecular Formular: C15H24ClN3O3S
• Molecular Mass: 361.88736
• Monoisotopic Mass: 361.12269032
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(c(OC(CC)C)cc2)Cl)CC1)N
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CN1CCN(CC1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H24ClN3O3S/c1-3-12(2)22-15-5-4-13(10-14(15)16)11-18-6-8-19(9-7-18)23(17,20)21/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,17,20,21)
• InChIKey: LZLCACIFRQHIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[3-chloro-4-(sec-butoxy)phenyl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-(4-sec-butoxy-3-chlorobenzyl)piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5400084
• LogD (pH = 7.4): 1.7660826
• Log P: 1.7699198
• Molar Refractivity: 92.2571 cm^3
• Polarizability: 37.132046 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -2.16
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5