7-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 233718
• Molecular Formular: C24H24FN3O7S
• Molecular Mass: 517.5266632
• Monoisotopic Mass: 517.13189934
• SMILES: S(=O)(=O)(N1CCN(c2cc3c(c(=O)c(cn3CC)C(=O)O)cc2F)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)S(=O)(=O)c1ccc3c(c1)OCCO3)c(c2)F
• InChI: InChI=1S/C24H24FN3O7S/c1-2-26-14-17(24(30)31)23(29)16-12-18(25)20(13-19(16)26)27-5-7-28(8-6-27)36(32,33)15-3-4-21-22(11-15)35-10-9-34-21/h3-4,11-14H,2,5-10H2,1H3,(H,30,31)
• InChIKey: DIPYPJQGIVRWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• Synonyms: 7-[4-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD05263176
• PubChem SID: 164289628
• PubChem CID: 2113340

CALCULATED PROPERTIES

• Acid pKa: 6.0731144
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.0745466
• LogD (pH = 7.4): 0.8332064
• Log P: 2.1773705
• Molar Refractivity: 129.7501 cm^3
• Polarizability: 48.92744 Å^3
• Polar Surface Area: 116.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.032

Product Information

• Purity: 95%