6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride

C28H31Cl3N4O5S — CID 146057080

IUPAC6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl
InChIInChI=1S/C28H28N4O5S.3ClH/c1-2-37-22-9-11-23(12-10-22)38(35,36)30-20-8-13-26-24(18-20)25(28(33)34)19-27(29-26)32-16-14-31(15-17-32)21-6-4-3-5-7-21;;;/h3-13,18-19,30H,2,14-17H2,1H3,(H,33,34);3*1H
InChIKeySTCYJJUXWZFAQR-UHFFFAOYSA-N
MW642.01 g/mol
LogP5.72
Rot. Bonds8

About 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride

6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146057080) has the molecular formula C28H31Cl3N4O5S and a molecular weight of 642.01 g/mol. Its IUPAC name is 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146057080
Molecular FormulaC28H31Cl3N4O5S
Molecular Weight642.01 g/mol
Exact Mass640.11
IUPAC Name6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl
InChIInChI=1S/C28H28N4O5S.3ClH/c1-2-37-22-9-11-23(12-10-22)38(35,36)30-20-8-13-26-24(18-20)25(28(33)34)19-27(29-26)32-16-14-31(15-17-32)21-6-4-3-5-7-21;;;/h3-13,18-19,30H,2,14-17H2,1H3,(H,33,34);3*1H
InChIKeySTCYJJUXWZFAQR-UHFFFAOYSA-N
XLogP5.72
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.01
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 46298271
2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057000
6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057104
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057021
6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056904
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298233
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056882
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057055
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid
CID 46298178
2-(4-ethylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 50772996
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride (CID 146057080) is 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride is CCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl.
What is the InChIKey of 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is STCYJJUXWZFAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S.3ClH/c1-2-37-22-9-11-23(12-10-22)38(35,36)30-20-8-13-26-24(18-20)25(28(33)34)19-27(29-26)32-16-14-31(15-17-32)21-6-4-3-5-7-21;;;/h3-13,18-19,30H,2,14-17H2,1H3,(H,33,34);3*1H.
What are the key properties of 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 642.01 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146057080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).