2-chloro-N-[(1Z)-2-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1H-isoindol-1-ylidene]acetamide

• ChemBase ID: 229335
• Molecular Formular: C20H22ClN3O3S
• Molecular Mass: 419.92498
• Monoisotopic Mass: 419.10704026
• SMILES: C\1(=N/C(=O)CCl)/N(Cc2c1cccc2)c1ccc(S(=O)(=O)N(CC)CC)cc1
• Canonical SMILES: ClCC(=O)/N=C/1\N(Cc2c1cccc2)c1ccc(cc1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C20H22ClN3O3S/c1-3-23(4-2)28(26,27)17-11-9-16(10-12-17)24-14-15-7-5-6-8-18(15)20(24)22-19(25)13-21/h5-12H,3-4,13-14H2,1-2H3/b22-20-
• InChIKey: KBSXDTXLCUQVMY-XDOYNYLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1Z)-2-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1H-isoindol-1-ylidene]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1Z)-2-[4-(diethylsulfamoyl)phenyl]-3H-isoindol-1-ylidene]acetamide
• Synonyms: 2-Chloro-N-[2-(4-diethylsulfamoyl-phenyl)-2,3-dihydro-isoindol-1-ylidene]-acetamide

Database IDs

• MDL Number: MFCD03970392
• PubChem SID: 164285245
• PubChem CID: 2404815

CALCULATED PROPERTIES

• Acid pKa: 14.313627
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8407996
• LogD (pH = 7.4): 2.8407998
• Log P: 2.8407998
• Molar Refractivity: 112.0056 cm^3
• Polarizability: 42.962994 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.651

Product Information

• Purity: 95%