1-oxo-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 275413
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: S(=O)(=O)(c1cc2C(=O)NCCc2cc1)N
• Canonical SMILES: O=C1NCCc2c1cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C9H10N2O3S/c10-15(13,14)7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)(H2,10,13,14)
• InChIKey: LTDOQWRNSHGTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
• Synonyms: 1-oxo-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide; 1-OXO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE

Database IDs

• CAS Number: 885273-77-8
• MDL Number: MFCD04114871
• PubChem SID: 164331323
• PubChem CID: 54593668

CALCULATED PROPERTIES

• Acid pKa: 9.924319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30653316
• LogD (pH = 7.4): -0.3076671
• Log P: -0.30651855
• Molar Refractivity: 55.5006 cm^3
• Polarizability: 21.471245 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): -0.307

Product Information

• Purity: 95%; 98%