3-[4-(dimethylcarbamoyl)phenyl]-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 410088
• Molecular Formular: C20H22N2O6S
• Molecular Mass: 418.46348
• Monoisotopic Mass: 418.11985743
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(C(=O)N(C)C)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C20H22N2O6S/c1-21(2)19(23)15-5-3-14(4-6-15)16-11-17(20(24)25)13-18(12-16)29(26,27)22-7-9-28-10-8-22/h3-6,11-13H,7-10H2,1-2H3,(H,24,25)
• InChIKey: IBDROIYOISMPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylcarbamoyl)phenyl]-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[4-(dimethylcarbamoyl)phenyl]-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 4'-[(dimethylamino)carbonyl]-5-(morpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6666768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.420075
• LogD (pH = 7.4): -1.907667
• Log P: 1.410929
• Molar Refractivity: 108.348 cm^3
• Polarizability: 42.752007 Å^3
• Polar Surface Area: 104.22 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: 1.19
• LOG S: -3.27
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 4