methyl 3-ethanesulfonamido-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate

• ChemBase ID: 348644
• Molecular Formular: C22H27N3O6S
• Molecular Mass: 461.53128
• Monoisotopic Mass: 461.1620566
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1ccc(N2CCOCC2)cc1)CC
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)N2CCOCC2)cc(c1)NS(=O)(=O)CC
• InChI: InChI=1S/C22H27N3O6S/c1-3-32(28,29)24-19-13-16(12-18(14-19)22(27)30-2)15-23-21(26)17-4-6-20(7-5-17)25-8-10-31-11-9-25/h4-7,12-14,24H,3,8-11,15H2,1-2H3,(H,23,26)
• InChIKey: YNLORYVEUMZSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-ethanesulfonamido-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-ethanesulfonamido-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate
• Synonyms: methyl 3-[(ethylsulfonyl)amino]-5-({[4-(4-morpholinyl)benzoyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.082193
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5470899
• LogD (pH = 7.4): 1.539285
• Log P: 1.547192
• Molar Refractivity: 121.7297 cm^3
• Polarizability: 46.54071 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.5
• LOG S: -4.74
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 6