3-(quinolin-5-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 765243
• Molecular Formular: C20H18N2O4S2
• Molecular Mass: 414.49792
• Monoisotopic Mass: 414.07079907
• SMILES: S(=O)(=O)(c1cc(c2c3c(nccc3)ccc2)cc(C(=O)O)c1)N1CCSCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1cccc2c1cccn2
• InChI: InChI=1S/C20H18N2O4S2/c23-20(24)15-11-14(17-3-1-5-19-18(17)4-2-6-21-19)12-16(13-15)28(25,26)22-7-9-27-10-8-22/h1-6,11-13H,7-10H2,(H,23,24)
• InChIKey: GVQJYJUSFPEYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-5-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(quinolin-5-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-quinolin-5-yl-5-(thiomorpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.579967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0400434
• LogD (pH = 7.4): -0.44880483
• Log P: 1.931775
• Molar Refractivity: 109.6831 cm^3
• Polarizability: 45.181183 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.79
• LOG S: -5.46
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3