8-chloro-N-[2-(pyrrolidine-1-sulfonyl)ethyl]quinoline-2-carboxamide

• ChemBase ID: 782121
• Molecular Formular: C16H18ClN3O3S
• Molecular Mass: 367.85042
• Monoisotopic Mass: 367.07574013
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1nc2c(Cl)cccc2cc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H18ClN3O3S/c17-13-5-3-4-12-6-7-14(19-15(12)13)16(21)18-8-11-24(22,23)20-9-1-2-10-20/h3-7H,1-2,8-11H2,(H,18,21)
• InChIKey: VRKPRAHKEZGXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N-[2-(pyrrolidine-1-sulfonyl)ethyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-chloro-N-[2-(pyrrolidine-1-sulfonyl)ethyl]quinoline-2-carboxamide
• Synonyms: 8-chloro-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.951256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4936761
• LogD (pH = 7.4): 1.4936762
• Log P: 1.4936762
• Molar Refractivity: 91.9433 cm^3
• Polarizability: 37.33248 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.37
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4