N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 362972
• Molecular Formular: C26H28F3N3O5S
• Molecular Mass: 551.5778296
• Monoisotopic Mass: 551.17017667
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: FC(Oc1ccccc1S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)(F)F
• InChI: InChI=1S/C26H28F3N3O5S/c27-26(28,29)37-24-9-1-2-10-25(24)38(33,34)32(20-22-7-3-4-11-30-22)19-21-6-5-8-23(18-21)36-17-14-31-12-15-35-16-13-31/h1-11,18H,12-17,19-20H2
• InChIKey: MRZMEYGWROHDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2-(trifluoromethoxy)benzenesulfonamide
• Synonyms: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-2-(trifluoromethoxy)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.2128165
• LogD (pH = 7.4): 4.3407593
• Log P: 4.4129586
• Molar Refractivity: 131.1825 cm^3
• Polarizability: 52.57652 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.02
• LOG S: -2.68
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 10