1-(2,3-dihydro-1H-indene-5-sulfonyl)piperazine

• ChemBase ID: 241872
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc2c(cc1)CCC2
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)CCC2)N1CCNCC1
• InChI: InChI=1S/C13H18N2O2S/c16-18(17,15-8-6-14-7-9-15)13-5-4-11-2-1-3-12(11)10-13/h4-5,10,14H,1-3,6-9H2
• InChIKey: XPBFJJXSHATUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indene-5-sulfonyl)piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-indene-5-sulfonyl)piperazine
• Synonyms: 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD06368075
• PubChem SID: 164297782
• PubChem CID: 2443018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16325879
• LogD (pH = 7.4): 1.2997952
• Log P: 1.4983859
• Molar Refractivity: 71.6459 cm^3
• Polarizability: 28.408054 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%