2-[1-(3-methanesulfonamido-4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid

• ChemBase ID: 472748
• Molecular Formular: C18H17N3O5S
• Molecular Mass: 387.40968
• Monoisotopic Mass: 387.08889166
• SMILES: c1(n(c2cc(NS(=O)(=O)C)c(cc2)OC)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)n1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C18H17N3O5S/c1-26-16-8-7-12(11-15(16)20-27(2,24)25)21-10-9-19-17(21)13-5-3-4-6-14(13)18(22)23/h3-11,20H,1-2H3,(H,22,23)
• InChIKey: MGQALCZNRYPFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methanesulfonamido-4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(3-methanesulfonamido-4-methoxyphenyl)imidazol-2-yl]benzoic acid
• Synonyms: 2-(1-{4-methoxy-3-[(methylsulfonyl)amino]phenyl}-1H-imidazol-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9974084
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17928861
• LogD (pH = 7.4): -1.282602
• Log P: 0.36967686
• Molar Refractivity: 119.5106 cm^3
• Polarizability: 39.692707 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.18
• LOG S: -3.89
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 5