4-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 400116
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)cc1)N
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H22N2O5S/c1-25-16-4-2-3-14(11-16)12-17-13-21(9-10-26-17)19(22)15-5-7-18(8-6-15)27(20,23)24/h2-8,11,17H,9-10,12-13H2,1H3,(H2,20,23,24)
• InChIKey: WBCYFKFWGPWWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}benzenesulfonamide
• Synonyms: 4-{[2-(3-methoxybenzyl)-4-morpholinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.942561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5739847
• LogD (pH = 7.4): 1.5728973
• Log P: 1.5739987
• Molar Refractivity: 101.6632 cm^3
• Polarizability: 39.758514 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.47
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 5