N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide

• ChemBase ID: 326626
• Molecular Formular: C19H19ClN4O2S
• Molecular Mass: 402.89776
• Monoisotopic Mass: 402.09172455
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNS(=O)(=O)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C19H19ClN4O2S/c20-14-8-9-17-16(12-14)19(24-10-4-5-11-24)23-18(22-17)13-21-27(25,26)15-6-2-1-3-7-15/h1-3,6-9,12,21H,4-5,10-11,13H2
• InChIKey: IWNLQWJMKHELPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide
• IUPAC Traditional name: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}benzenesulfonamide
• Synonyms: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.160647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.299936
• LogD (pH = 7.4): 4.300235
• Log P: 4.3009353
• Molar Refractivity: 107.0663 cm^3
• Polarizability: 42.39318 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.9
• LOG S: -5.55
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4