2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride

C29H32Cl3FN4O4S — CID 146057086

IUPAC2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
SMILESCc1ccc(C)c(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cc(F)ccc5C)ccc4n3)CC2)c1.Cl.Cl.Cl
InChIInChI=1S/C29H29FN4O4S.3ClH/c1-18-4-5-19(2)26(14-18)33-10-12-34(13-11-33)28-17-24(29(35)36)23-16-22(8-9-25(23)31-28)32-39(37,38)27-15-21(30)7-6-20(27)3;;;/h4-9,14-17,32H,10-13H2,1-3H3,(H,35,36);3*1H
InChIKeyLHTYELHRSMXAEU-UHFFFAOYSA-N
MW658.02 g/mol
LogP6.39
Rot. Bonds6

About 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146057086) has the molecular formula C29H32Cl3FN4O4S and a molecular weight of 658.02 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146057086
Molecular FormulaC29H32Cl3FN4O4S
Molecular Weight658.02 g/mol
Exact Mass656.12
IUPAC Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
SMILESCc1ccc(C)c(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cc(F)ccc5C)ccc4n3)CC2)c1.Cl.Cl.Cl
InChIInChI=1S/C29H29FN4O4S.3ClH/c1-18-4-5-19(2)26(14-18)33-10-12-34(13-11-33)28-17-24(29(35)36)23-16-22(8-9-25(23)31-28)32-39(37,38)27-15-21(30)7-6-20(27)3;;;/h4-9,14-17,32H,10-13H2,1-3H3,(H,35,36);3*1H
InChIKeyLHTYELHRSMXAEU-UHFFFAOYSA-N
XLogP6.39
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.02
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride with MolForge

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Related Compounds

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298188
6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298278
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766053
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056882
6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056950
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057055
6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056968
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298244
6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298202
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
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 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (CID 146057086) is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is Cc1ccc(C)c(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cc(F)ccc5C)ccc4n3)CC2)c1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is LHTYELHRSMXAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4S.3ClH/c1-18-4-5-19(2)26(14-18)33-10-12-34(13-11-33)28-17-24(29(35)36)23-16-22(8-9-25(23)31-28)32-39(37,38)27-15-21(30)7-6-20(27)3;;;/h4-9,14-17,32H,10-13H2,1-3H3,(H,35,36);3*1H.
What are the key properties of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 658.02 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146057086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).