2-[4-(piperidine-1-sulfonyl)phenyl]-2,3-dihydro-1H-isoindol-1-imine

• ChemBase ID: 253324
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(N2C(=N)c3c(C2)cccc3)cc1
• Canonical SMILES: N=C1N(Cc2c1cccc2)c1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C19H21N3O2S/c20-19-18-7-3-2-6-15(18)14-22(19)16-8-10-17(11-9-16)25(23,24)21-12-4-1-5-13-21/h2-3,6-11,20H,1,4-5,12-14H2
• InChIKey: VGYGBFLEIUIVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidine-1-sulfonyl)phenyl]-2,3-dihydro-1H-isoindol-1-imine
• IUPAC Traditional name: 2-[4-(piperidine-1-sulfonyl)phenyl]-3H-isoindol-1-imine
• Synonyms: 2-[4-(piperidin-1-ylsulfonyl)phenyl]isoindolin-1-imine

Database IDs

• MDL Number: MFCD03950713
• PubChem SID: 164309234
• PubChem CID: 4174829

CALCULATED PROPERTIES

• Acid pKa: 14.362741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.965596
• LogD (pH = 7.4): 2.8625107
• Log P: 2.9037013
• Molar Refractivity: 110.9462 cm^3
• Polarizability: 38.4687 Å^3
• Polar Surface Area: 64.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.226

Product Information

• Purity: 95%