2,3-dihydro-1H-isoindole-5-sulfonamide

• ChemBase ID: 273774
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: S(=O)(=O)(c1cc2c(cc1)CNC2)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)CNC2
• InChI: InChI=1S/C8H10N2O2S/c9-13(11,12)8-2-1-6-4-10-5-7(6)3-8/h1-3,10H,4-5H2,(H2,9,11,12)
• InChIKey: YHTYHTVTDQHXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-isoindole-5-sulfonamide
• IUPAC Traditional name: 2,3-dihydro-1H-isoindole-5-sulfonamide
• Synonyms: 2,3-dihydro-1H-isoindole-5-sulfonamide

Database IDs

• MDL Number: MFCD18838692
• PubChem SID: 164329684
• PubChem CID: 54592923

CALCULATED PROPERTIES

• Acid pKa: 10.176703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9772828
• LogD (pH = 7.4): -1.3370982
• Log P: -0.2839486
• Molar Refractivity: 50.0185 cm^3
• Polarizability: 20.091274 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.801

Product Information

• Purity: 95%