6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride

C28H30Cl3FN4O4S — CID 146057021

IUPAC6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl
InChIInChI=1S/C28H27FN4O4S.3ClH/c1-2-19-3-10-23(11-4-19)38(36,37)31-21-7-12-26-24(17-21)25(28(34)35)18-27(30-26)33-15-13-32(14-16-33)22-8-5-20(29)6-9-22;;;/h3-12,17-18,31H,2,13-16H2,1H3,(H,34,35);3*1H
InChIKeyLBCCIIDUCUYWAJ-UHFFFAOYSA-N
MW644.00 g/mol
LogP6.03
Rot. Bonds7

About 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride

6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146057021) has the molecular formula C28H30Cl3FN4O4S and a molecular weight of 644.00 g/mol. Its IUPAC name is 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146057021
Molecular FormulaC28H30Cl3FN4O4S
Molecular Weight644.00 g/mol
Exact Mass642.10
IUPAC Name6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl
InChIInChI=1S/C28H27FN4O4S.3ClH/c1-2-19-3-10-23(11-4-19)38(36,37)31-21-7-12-26-24(17-21)25(28(34)35)18-27(30-26)33-15-13-32(14-16-33)22-8-5-20(29)6-9-22;;;/h3-12,17-18,31H,2,13-16H2,1H3,(H,34,35);3*1H
InChIKeyLBCCIIDUCUYWAJ-UHFFFAOYSA-N
XLogP6.03
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.00
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride with MolForge

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Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298278
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298233
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057055
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057080
6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057104
2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057000
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
2-(4-ethylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 50772996
6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056904
6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50773030
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057086

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (CID 146057021) is 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is CCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl.
What is the InChIKey of 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is LBCCIIDUCUYWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S.3ClH/c1-2-19-3-10-23(11-4-19)38(36,37)31-21-7-12-26-24(17-21)25(28(34)35)18-27(30-26)33-15-13-32(14-16-33)22-8-5-20(29)6-9-22;;;/h3-12,17-18,31H,2,13-16H2,1H3,(H,34,35);3*1H.
What are the key properties of 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 644.00 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146057021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).