methyl 3-[(2-cyclopentylacetamido)methyl]-5-(quinoline-8-sulfonamido)benzoate

• ChemBase ID: 313843
• Molecular Formular: C25H27N3O5S
• Molecular Mass: 481.56398
• Monoisotopic Mass: 481.16714198
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC1CCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CC2CCCC2)cc(c1)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C25H27N3O5S/c1-33-25(30)20-12-18(16-27-23(29)14-17-6-2-3-7-17)13-21(15-20)28-34(31,32)22-10-4-8-19-9-5-11-26-24(19)22/h4-5,8-13,15,17,28H,2-3,6-7,14,16H2,1H3,(H,27,29)
• InChIKey: KAZVCTOAFKDFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-cyclopentylacetamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• IUPAC Traditional name: methyl 3-[(2-cyclopentylacetamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• Synonyms: methyl 3-{[(cyclopentylacetyl)amino]methyl}-5-[(8-quinolinylsulfonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.882693
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4086049
• LogD (pH = 7.4): 2.9300425
• Log P: 3.424193
• Molar Refractivity: 127.9303 cm^3
• Polarizability: 51.43952 Å^3
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.25
• LOG S: -5.33
• Polar Surface Area: 114.46 Å^2
• Rotatable Bonds: 7