N-(3-acetylphenyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

• ChemBase ID: 568530
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)Nc2cc(C(=O)C)ccc2)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H18N2O5S/c1-12(21)13-4-2-6-15(8-13)19-18(23)14-5-3-7-17(9-14)26(24,25)20-10-16(22)11-20/h2-9,16,22H,10-11H2,1H3,(H,19,23)
• InChIKey: WWTLNKMUQFWLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-(3-acetylphenyl)-3-(3-hydroxyazetidin-1-ylsulfonyl)benzamide
• Synonyms: N-(3-acetylphenyl)-3-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.903721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.874301
• LogD (pH = 7.4): 0.8742882
• Log P: 0.87430114
• Molar Refractivity: 97.9391 cm^3
• Polarizability: 37.414772 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.77
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4