3-methyl-8-(piperazine-1-sulfonyl)quinoline

• ChemBase ID: 256274
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: S(=O)(=O)(c1c2ncc(cc2ccc1)C)N1CCNCC1
• Canonical SMILES: Cc1cnc2c(c1)cccc2S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C14H17N3O2S/c1-11-9-12-3-2-4-13(14(12)16-10-11)20(18,19)17-7-5-15-6-8-17/h2-4,9-10,15H,5-8H2,1H3
• InChIKey: GTHOTHBDECTHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-8-(piperazine-1-sulfonyl)quinoline
• IUPAC Traditional name: 3-methyl-8-(piperazine-1-sulfonyl)quinoline
• Synonyms: 3-methyl-8-(piperazin-1-ylsulfonyl)quinoline

Database IDs

• MDL Number: MFCD10686834
• PubChem SID: 164312184
• PubChem CID: 28819466

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49987793
• LogD (pH = 7.4): 0.9631858
• Log P: 1.1617764
• Molar Refractivity: 77.7272 cm^3
• Polarizability: 32.1468 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%