3-(2-acetylphenyl)-5-(azepane-1-sulfonyl)benzoic acid

• ChemBase ID: 319559
• Molecular Formular: C21H23NO5S
• Molecular Mass: 401.47602
• Monoisotopic Mass: 401.12969384
• SMILES: S(=O)(=O)(c1cc(c2c(C(=O)C)cccc2)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H23NO5S/c1-15(23)19-8-4-5-9-20(19)16-12-17(21(24)25)14-18(13-16)28(26,27)22-10-6-2-3-7-11-22/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: XEJKPNIIZQXAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-acetylphenyl)-5-(azepane-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(2-acetylphenyl)-5-(azepane-1-sulfonyl)benzoic acid
• Synonyms: 2'-acetyl-5-(azepan-1-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6624062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3488991
• LogD (pH = 7.4): -0.13621086
• Log P: 3.1840193
• Molar Refractivity: 107.5475 cm^3
• Polarizability: 42.929565 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -5.61
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4