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

C23H29Cl3N4O4S — CID 146056968

IUPAC6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C(=O)O)c3c2)c(C)c1.Cl.Cl.Cl
InChIInChI=1S/C23H26N4O4S.3ClH/c1-15-4-7-21(16(2)12-15)32(30,31)25-17-5-6-20-18(13-17)19(23(28)29)14-22(24-20)27-10-8-26(3)9-11-27;;;/h4-7,12-14,25H,8-11H2,1-3H3,(H,28,29);3*1H
InChIKeyIWRRJYATCBNOPT-UHFFFAOYSA-N
MW563.94 g/mol
LogP4.37
Rot. Bonds5

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

6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146056968) has the molecular formula C23H29Cl3N4O4S and a molecular weight of 563.94 g/mol. Its IUPAC name is 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146056968
Molecular FormulaC23H29Cl3N4O4S
Molecular Weight563.94 g/mol
Exact Mass562.10
IUPAC Name6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C(=O)O)c3c2)c(C)c1.Cl.Cl.Cl
InChIInChI=1S/C23H26N4O4S.3ClH/c1-15-4-7-21(16(2)12-15)32(30,31)25-17-5-6-20-18(13-17)19(23(28)29)14-22(24-20)27-10-8-26(3)9-11-27;;;/h4-7,12-14,25H,8-11H2,1-3H3,(H,28,29);3*1H
InChIKeyIWRRJYATCBNOPT-UHFFFAOYSA-N
XLogP4.37
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.94
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)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
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057086
6-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056950
2-(4-propylpiperazin-1-yl)-6-[(2,4,6-trimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056879
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057055
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
6-[(3-methylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057120
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773038
6-[(2-chlorophenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057070
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride (CID 146056968) is 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride is Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C(=O)O)c3c2)c(C)c1.Cl.Cl.Cl.
What is the InChIKey of 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is IWRRJYATCBNOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S.3ClH/c1-15-4-7-21(16(2)12-15)32(30,31)25-17-5-6-20-18(13-17)19(23(28)29)14-22(24-20)27-10-8-26(3)9-11-27;;;/h4-7,12-14,25H,8-11H2,1-3H3,(H,28,29);3*1H.
What are the key properties of 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?
6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 563.94 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146056968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).