3-(azetidine-1-carbonyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 495936
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(N[C@@H](c1ccc(cc1)OC)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@H](NS(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C19H22N2O4S/c1-14(15-7-9-17(25-2)10-8-15)20-26(23,24)18-6-3-5-16(13-18)19(22)21-11-4-12-21/h3,5-10,13-14,20H,4,11-12H2,1-2H3/t14-/m1/s1
• InChIKey: ICAPFVVHCDBKPI-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9727398
• LogD (pH = 7.4): 1.971418
• Log P: 1.9727567
• Molar Refractivity: 100.3754 cm^3
• Polarizability: 39.036964 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.21
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5