7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 276201
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2c(cc1)CCNC2
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)CNCC2)N1CCCC1
• InChI: InChI=1S/C13H18N2O2S/c16-18(17,15-7-1-2-8-15)13-4-3-11-5-6-14-10-12(11)9-13/h3-4,9,14H,1-2,5-8,10H2
• InChIKey: BJIQCEWRMJYFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD11580687
• PubChem SID: 164332111
• PubChem CID: 28263220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8515359
• LogD (pH = 7.4): -0.22080886
• Log P: 1.0306635
• Molar Refractivity: 72.1079 cm^3
• Polarizability: 28.479753 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%