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

C29H33Cl3N4O5S — CID 146056882

IUPAC2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl
InChIInChI=1S/C29H30N4O5S.3ClH/c1-19-4-5-20(2)27(16-19)32-12-14-33(15-13-32)28-18-25(29(34)35)24-17-21(6-11-26(24)30-28)31-39(36,37)23-9-7-22(38-3)8-10-23;;;/h4-11,16-18,31H,12-15H2,1-3H3,(H,34,35);3*1H
InChIKeyZXRSPYRGKYGTMH-UHFFFAOYSA-N
MW656.03 g/mol
LogP5.95
Rot. Bonds7

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

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146056882) has the molecular formula C29H33Cl3N4O5S and a molecular weight of 656.03 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146056882
Molecular FormulaC29H33Cl3N4O5S
Molecular Weight656.03 g/mol
Exact Mass654.12
IUPAC Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl
InChIInChI=1S/C29H30N4O5S.3ClH/c1-19-4-5-20(2)27(16-19)32-12-14-33(15-13-32)28-18-25(29(34)35)24-17-21(6-11-26(24)30-28)31-39(36,37)23-9-7-22(38-3)8-10-23;;;/h4-11,16-18,31H,12-15H2,1-3H3,(H,34,35);3*1H
InChIKeyZXRSPYRGKYGTMH-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

Analyze 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)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-[(2,5-dimethylphenyl)sulfonylamino]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056950
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057086
6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298202
6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056904
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057080
6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056968
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298233
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 46298271
2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(thiophen-2-ylsulfonylamino)quinoline-4-carboxylic acid
CID 46298178
6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056959
2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057000

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (CID 146056882) is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is COc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is ZXRSPYRGKYGTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S.3ClH/c1-19-4-5-20(2)27(16-19)32-12-14-33(15-13-32)28-18-25(29(34)35)24-17-21(6-11-26(24)30-28)31-39(36,37)23-9-7-22(38-3)8-10-23;;;/h4-11,16-18,31H,12-15H2,1-3H3,(H,34,35);3*1H.
What are the key properties of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]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 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146056882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).