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

• ChemBase ID: 229547
• Molecular Formular: C18H20BrN3O3S
• Molecular Mass: 438.3387
• Monoisotopic Mass: 437.04087452
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(N2C(=N)c3c(C2)cccc3)cc1.Br
• Canonical SMILES: N=C1N(Cc2c1cccc2)c1ccc(cc1)S(=O)(=O)N1CCOCC1.Br
• InChI: InChI=1S/C18H19N3O3S.BrH/c19-18-17-4-2-1-3-14(17)13-21(18)15-5-7-16(8-6-15)25(22,23)20-9-11-24-12-10-20;/h1-8,19H,9-13H2;1H
• InChIKey: RLZSGIORPWGRSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447160
• PubChem SID: 164285457
• PubChem CID: 16245563

CALCULATED PROPERTIES

• Acid pKa: 14.362724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8983054
• LogD (pH = 7.4): 1.7938099
• Log P: 1.8348346
• Molar Refractivity: 107.8787 cm^3
• Polarizability: 37.333626 Å^3
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Salt Data: HBr