6-(piperazine-1-sulfonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione hydrochloride

• ChemBase ID: 253134
• Molecular Formular: C12H15ClN4O4S
• Molecular Mass: 346.7899
• Monoisotopic Mass: 346.05025366
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc2[nH]c(=O)c(=O)[nH]c2cc1.Cl
• Canonical SMILES: O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C12H14N4O4S.ClH/c17-11-12(18)15-10-7-8(1-2-9(10)14-11)21(19,20)16-5-3-13-4-6-16;/h1-2,7,13H,3-6H2,(H,14,17)(H,15,18);1H
• InChIKey: BSJMIYMQAKBICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazine-1-sulfonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione hydrochloride
• IUPAC Traditional name: 6-(piperazine-1-sulfonyl)-1,4-dihydroquinoxaline-2,3-dione hydrochloride
• Synonyms: 6-(piperazin-1-ylsulfonyl)-1,4-dihydroquinoxaline-2,3-dione hydrochloride

Database IDs

• MDL Number: MFCD08729306
• PubChem SID: 164309044
• PubChem CID: 17552707

CALCULATED PROPERTIES

• Molar Refractivity: 77.6419 cm^3
• Polarizability: 29.249386 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.92474
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.512573
• LogD (pH = 7.4): -1.0507362
• Log P: -0.85093904

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.165

Product Information

• Purity: 95%
• Salt Data: HCl