4-chloro-N-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 827527
• Molecular Formular: C15H16ClN5O2S
• Molecular Mass: 365.83784
• Monoisotopic Mass: 365.07132346
• SMILES: n12c(nc(cc1NCCNS(=O)(=O)c1ccc(cc1)Cl)C)ccn2
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C15H16ClN5O2S/c1-11-10-15(21-14(20-11)6-7-18-21)17-8-9-19-24(22,23)13-4-2-12(16)3-5-13/h2-7,10,17,19H,8-9H2,1H3
• InChIKey: HKOWSVVYOBKNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[2-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]benzenesulfonamide
• Synonyms: 4-chloro-N-{2-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5818052
• LogD (pH = 7.4): 1.5796163
• Log P: 1.5818843
• Molar Refractivity: 103.7606 cm^3
• Polarizability: 35.78266 Å^3
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -4.28
• Polar Surface Area: 88.39 Å^2
• Rotatable Bonds: 5