6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid

C27H27N5O5S — CID 46298271

IUPAC6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C27H27N5O5S/c1-2-37-20-7-9-21(10-8-20)38(35,36)30-19-6-11-24-22(17-19)23(27(33)34)18-26(29-24)32-15-13-31(14-16-32)25-5-3-4-12-28-25/h3-12,17-18,30H,2,13-16H2,1H3,(H,33,34)
InChIKeyMSIAAOGAOFLOLP-UHFFFAOYSA-N
MW533.61 g/mol
LogP3.85
Rot. Bonds8

About 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid

6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid (PubChem CID 46298271) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid
PubChem CID46298271
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Name6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C27H27N5O5S/c1-2-37-20-7-9-21(10-8-20)38(35,36)30-19-6-11-24-22(17-19)23(27(33)34)18-26(29-24)32-15-13-31(14-16-32)25-5-3-4-12-28-25/h3-12,17-18,30H,2,13-16H2,1H3,(H,33,34)
InChIKeyMSIAAOGAOFLOLP-UHFFFAOYSA-N
XLogP3.85
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057080
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
6-[(2-chlorophenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 46298264
6-[(2-chlorophenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057070
N-(4-ethoxyphenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 27255853
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298233
2-(4-ethylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 50772996
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-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056882
2-carboxy-4-[(4-ethoxyphenyl)sulfonylamino]phenolate
CID 54710151
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057021

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid (CID 46298271) is 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid is CCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccn5)CC4)cc(C(=O)O)c3c2)cc1.
What is the InChIKey of 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid?
The InChIKey is MSIAAOGAOFLOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-2-37-20-7-9-21(10-8-20)38(35,36)30-19-6-11-24-22(17-19)23(27(33)34)18-26(29-24)32-15-13-31(14-16-32)25-5-3-4-12-28-25/h3-12,17-18,30H,2,13-16H2,1H3,(H,33,34).
What are the key properties of 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid?
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid has a molecular weight of 533.61 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 46298271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).