4-{1-[4-(trifluoromethyl)phenyl]pent-1-yn-3-yl}piperazine-1-sulfonamide

• ChemBase ID: 613688
• Molecular Formular: C16H20F3N3O2S
• Molecular Mass: 375.4091096
• Monoisotopic Mass: 375.12283256
• SMILES: S(=O)(=O)(N1CCN(C(C#Cc2ccc(C(F)(F)F)cc2)CC)CC1)N
• Canonical SMILES: CCC(N1CCN(CC1)S(=O)(=O)N)C#Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2S/c1-2-15(21-9-11-22(12-10-21)25(20,23)24)8-5-13-3-6-14(7-4-13)16(17,18)19/h3-4,6-7,15H,2,9-12H2,1H3,(H2,20,23,24)
• InChIKey: FYFKYDORERXZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(trifluoromethyl)phenyl]pent-1-yn-3-yl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{1-[4-(trifluoromethyl)phenyl]pent-1-yn-3-yl}piperazine-1-sulfonamide
• Synonyms: 4-{1-ethyl-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-yl}piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9031217
• LogD (pH = 7.4): 2.3097174
• Log P: 2.318431
• Molar Refractivity: 87.8461 cm^3
• Polarizability: 34.54617 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -3.47
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5