N,N-diethyl-4-(1-imino-2,3-dihydro-1H-isoindol-2-yl)benzene-1-sulfonamide hydrobromide

• ChemBase ID: 229718
• Molecular Formular: C18H22BrN3O2S
• Molecular Mass: 424.35518
• Monoisotopic Mass: 423.06160996
• SMILES: S(=O)(=O)(c1ccc(N2C(=N)c3c(C2)cccc3)cc1)N(CC)CC.Br
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)N1Cc2c(C1=N)cccc2)CC.Br
• InChI: InChI=1S/C18H21N3O2S.BrH/c1-3-20(4-2)24(22,23)16-11-9-15(10-12-16)21-13-14-7-5-6-8-17(14)18(21)19;/h5-12,19H,3-4,13H2,1-2H3;1H
• InChIKey: JLBMESYJWQZVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-(1-imino-2,3-dihydro-1H-isoindol-2-yl)benzene-1-sulfonamide hydrobromide
• IUPAC Traditional name: N,N-diethyl-4-(1-imino-3H-isoindol-2-yl)benzenesulfonamide hydrobromide
• Synonyms: N,N-diethyl-4-(1-imino-1,3-dihydro-2H-isoindol-2-yl)benzenesulfonamide hydrobromide

Database IDs

• MDL Number: MFCD08447222
• PubChem SID: 164285628
• PubChem CID: 16241563

CALCULATED PROPERTIES

• Acid pKa: 14.362743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8286574
• LogD (pH = 7.4): 2.7257407
• Log P: 2.766951
• Molar Refractivity: 108.3014 cm^3
• Polarizability: 37.35515 Å^3
• Polar Surface Area: 64.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.09

Product Information

• Purity: 95%
• Salt Data: HBr