6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid

C27H24F2N4O4S — CID 46298278

IUPAC6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C27H24F2N4O4S/c1-17-2-3-19(29)14-25(17)38(36,37)31-20-6-9-24-22(15-20)23(27(34)35)16-26(30-24)33-12-10-32(11-13-33)21-7-4-18(28)5-8-21/h2-9,14-16,31H,10-13H2,1H3,(H,34,35)
InChIKeyXPLROSWMYSZTQM-UHFFFAOYSA-N
MW538.58 g/mol
LogP4.65
Rot. Bonds6

About 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid

6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 46298278) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID46298278
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C27H24F2N4O4S/c1-17-2-3-19(29)14-25(17)38(36,37)31-20-6-9-24-22(15-20)23(27(34)35)16-26(30-24)33-12-10-32(11-13-33)21-7-4-18(28)5-8-21/h2-9,14-16,31H,10-13H2,1H3,(H,34,35)
InChIKeyXPLROSWMYSZTQM-UHFFFAOYSA-N
XLogP4.65
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057055
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057086
6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056950
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057021
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298188
6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056968
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298244
6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057104
6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298202
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid
CID 46298178
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221

Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 46298278) is 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is XPLROSWMYSZTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c1-17-2-3-19(29)14-25(17)38(36,37)31-20-6-9-24-22(15-20)23(27(34)35)16-26(30-24)33-12-10-32(11-13-33)21-7-4-18(28)5-8-21/h2-9,14-16,31H,10-13H2,1H3,(H,34,35).
What are the key properties of 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 538.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 46298278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).