2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid

C25H24N4O5S2 — CID 46298178

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid
SMILESCOc1ccc(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cccs5)ccc4n3)CC2)cc1
InChIInChI=1S/C25H24N4O5S2/c1-34-19-7-5-18(6-8-19)28-10-12-29(13-11-28)23-16-21(25(30)31)20-15-17(4-9-22(20)26-23)27-36(32,33)24-3-2-14-35-24/h2-9,14-16,27H,10-13H2,1H3,(H,30,31)
InChIKeyPOFHEDUAIXOFCV-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.13
Rot. Bonds7

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid

2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid (PubChem CID 46298178) has the molecular formula C25H24N4O5S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid
PubChem CID46298178
Molecular FormulaC25H24N4O5S2
Molecular Weight524.62 g/mol
Exact Mass524.12
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid
SMILESCOc1ccc(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cccs5)ccc4n3)CC2)cc1
InChIInChI=1S/C25H24N4O5S2/c1-34-19-7-5-18(6-8-19)28-10-12-29(13-11-28)23-16-21(25(30)31)20-15-17(4-9-22(20)26-23)27-36(32,33)24-3-2-14-35-24/h2-9,14-16,27H,10-13H2,1H3,(H,30,31)
InChIKeyPOFHEDUAIXOFCV-UHFFFAOYSA-N
XLogP4.13
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056950
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057080
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056882
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058200
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057055
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46291585
6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298278
2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057000
6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056904
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057104

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid (CID 46298178) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid is COc1ccc(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cccs5)ccc4n3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid?
The InChIKey is POFHEDUAIXOFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2/c1-34-19-7-5-18(6-8-19)28-10-12-29(13-11-28)23-16-21(25(30)31)20-15-17(4-9-22(20)26-23)27-36(32,33)24-3-2-14-35-24/h2-9,14-16,27H,10-13H2,1H3,(H,30,31).
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid has a molecular weight of 524.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid is sourced from PubChem (CID 46298178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).