7-(piperidine-1-sulfonyl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 232212
• Molecular Formular: C13H17N3O3S
• Molecular Mass: 295.35738
• Monoisotopic Mass: 295.09906242
• SMILES: S(=O)(=O)(c1cc2NC(=O)CNc2cc1)N1CCCCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H17N3O3S/c17-13-9-14-11-5-4-10(8-12(11)15-13)20(18,19)16-6-2-1-3-7-16/h4-5,8,14H,1-3,6-7,9H2,(H,15,17)
• InChIKey: XXROFORNJRGZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(piperidine-1-sulfonyl)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-(piperidine-1-sulfonyl)-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-(Piperidine-1-sulfonyl)-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• MDL Number: MFCD04606966
• PubChem SID: 164288122
• PubChem CID: 3832678

CALCULATED PROPERTIES

• Acid pKa: 12.564855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28881234
• LogD (pH = 7.4): 0.28880954
• Log P: 0.28881237
• Molar Refractivity: 78.649 cm^3
• Polarizability: 29.429283 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%