3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(3-methylphenyl)ethyl]benzamide

• ChemBase ID: 342096
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(N1CC(C1)O)c1cc(C(=O)NCCc2cc(ccc2)C)ccc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1cccc(c1)C
• InChI: InChI=1S/C19H22N2O4S/c1-14-4-2-5-15(10-14)8-9-20-19(23)16-6-3-7-18(11-16)26(24,25)21-12-17(22)13-21/h2-7,10-11,17,22H,8-9,12-13H2,1H3,(H,20,23)
• InChIKey: DPMGYNATPRUSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(3-methylphenyl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxyazetidin-1-ylsulfonyl)-N-[2-(3-methylphenyl)ethyl]benzamide
• Synonyms: 3-[(3-hydroxyazetidin-1-yl)sulfonyl]-N-[2-(3-methylphenyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8256408
• LogD (pH = 7.4): 1.8256408
• Log P: 1.8256409
• Molar Refractivity: 100.3867 cm^3
• Polarizability: 38.909653 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.55
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5