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

C29H33Cl3N4O5S — CID 146056950

IUPAC6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
SMILESCOc1ccc(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cc(C)ccc5C)ccc4n3)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C29H30N4O5S.3ClH/c1-19-4-5-20(2)27(16-19)39(36,37)31-21-6-11-26-24(17-21)25(29(34)35)18-28(30-26)33-14-12-32(13-15-33)22-7-9-23(38-3)10-8-22;;;/h4-11,16-18,31H,12-15H2,1-3H3,(H,34,35);3*1H
InChIKeyABVZWPNHVDRANU-UHFFFAOYSA-N
MW656.03 g/mol
LogP5.95
Rot. Bonds7

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

6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146056950) has the molecular formula C29H33Cl3N4O5S and a molecular weight of 656.03 g/mol. Its IUPAC name is 6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146056950
Molecular FormulaC29H33Cl3N4O5S
Molecular Weight656.03 g/mol
Exact Mass654.12
IUPAC Name6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
SMILESCOc1ccc(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cc(C)ccc5C)ccc4n3)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C29H30N4O5S.3ClH/c1-19-4-5-20(2)27(16-19)39(36,37)31-21-6-11-26-24(17-21)25(29(34)35)18-28(30-26)33-14-12-32(13-15-33)22-7-9-23(38-3)10-8-22;;;/h4-11,16-18,31H,12-15H2,1-3H3,(H,34,35);3*1H
InChIKeyABVZWPNHVDRANU-UHFFFAOYSA-N
XLogP5.95
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.03
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056882
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]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057086
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
6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056968
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298188
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057080
6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298202
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058200
N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 126415422

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (CID 146056950) is 6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is COc1ccc(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cc(C)ccc5C)ccc4n3)CC2)cc1.Cl.Cl.Cl.
What is the InChIKey of 6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is ABVZWPNHVDRANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S.3ClH/c1-19-4-5-20(2)27(16-19)39(36,37)31-21-6-11-26-24(17-21)25(29(34)35)18-28(30-26)33-14-12-32(13-15-33)22-7-9-23(38-3)10-8-22;;;/h4-11,16-18,31H,12-15H2,1-3H3,(H,34,35);3*1H.
What are the key properties of 6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 656.03 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146056950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).