(2E)-3-({5-[(4-methoxyphenyl)sulfamoyl]-2-(morpholin-4-yl)phenyl}carbamoyl)prop-2-enoic acid

• ChemBase ID: 240368
• Molecular Formular: C21H23N3O7S
• Molecular Mass: 461.48822
• Monoisotopic Mass: 461.12567109
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)NC(=O)/C=C/C(=O)O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)NC(=O)/C=C/C(=O)O)N1CCOCC1
• InChI: InChI=1S/C21H23N3O7S/c1-30-16-4-2-15(3-5-16)23-32(28,29)17-6-7-19(24-10-12-31-13-11-24)18(14-17)22-20(25)8-9-21(26)27/h2-9,14,23H,10-13H2,1H3,(H,22,25)(H,26,27)/b9-8+
• InChIKey: XAIRLTVAUONBJX-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-({5-[(4-methoxyphenyl)sulfamoyl]-2-(morpholin-4-yl)phenyl}carbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-({5-[(4-methoxyphenyl)sulfamoyl]-2-(morpholin-4-yl)phenyl}carbamoyl)prop-2-enoic acid
• Synonyms: 3-[5-(4-Methoxy-phenylsulfamoyl)-2-morpholin-4-yl-phenylcarbamoyl]-acrylic acid

Database IDs

• MDL Number: MFCD06359961
• PubChem SID: 164296278
• PubChem CID: 6221737

CALCULATED PROPERTIES

• Acid pKa: 2.7694771
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.0547581
• LogD (pH = 7.4): -1.9115367
• Log P: 1.6129249
• Molar Refractivity: 119.6828 cm^3
• Polarizability: 45.127754 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%