3-(6-methoxypyridin-3-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 558294
• Molecular Formular: C17H18N2O5S2
• Molecular Mass: 394.46522
• Monoisotopic Mass: 394.06571369
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(cc1)OC)N1CCSCC1
• Canonical SMILES: COc1ccc(cn1)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)C(=O)O
• InChI: InChI=1S/C17H18N2O5S2/c1-24-16-3-2-12(11-18-16)13-8-14(17(20)21)10-15(9-13)26(22,23)19-4-6-25-7-5-19/h2-3,8-11H,4-7H2,1H3,(H,20,21)
• InChIKey: TYFDOVZVWFGGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxypyridin-3-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(6-methoxypyridin-3-yl)-5-(thiomorpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(6-methoxypyridin-3-yl)-5-(thiomorpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.687911
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07515924
• LogD (pH = 7.4): -1.4089389
• Log P: 1.7205873
• Molar Refractivity: 100.3816 cm^3
• Polarizability: 40.22336 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.13
• LOG S: -4.75
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4