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

C30H32N4O4S — CID 46298188

IUPAC2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)O)c3c2)c(C)c1
InChIInChI=1S/C30H32N4O4S/c1-19-6-10-28(22(4)15-19)39(37,38)32-23-8-9-26-24(17-23)25(30(35)36)18-29(31-26)34-13-11-33(12-14-34)27-16-20(2)5-7-21(27)3/h5-10,15-18,32H,11-14H2,1-4H3,(H,35,36)
InChIKeyHWEJLZRVGAKFHP-UHFFFAOYSA-N
MW544.68 g/mol
LogP5.29
Rot. Bonds6

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

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid (PubChem CID 46298188) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
PubChem CID46298188
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)O)c3c2)c(C)c1
InChIInChI=1S/C30H32N4O4S/c1-19-6-10-28(22(4)15-19)39(37,38)32-23-8-9-26-24(17-23)25(30(35)36)18-29(31-26)34-13-11-33(12-14-34)27-16-20(2)5-7-21(27)3/h5-10,15-18,32H,11-14H2,1-4H3,(H,35,36)
InChIKeyHWEJLZRVGAKFHP-UHFFFAOYSA-N
XLogP5.29
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(5-fluoro-2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057086
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
6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298278
6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298202
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057055
2-(4-propylpiperazin-1-yl)-6-[(2,4,6-trimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056879
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766053
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298244
6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773038

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid (CID 46298188) is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)O)c3c2)c(C)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid?
The InChIKey is HWEJLZRVGAKFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-19-6-10-28(22(4)15-19)39(37,38)32-23-8-9-26-24(17-23)25(30(35)36)18-29(31-26)34-13-11-33(12-14-34)27-16-20(2)5-7-21(27)3/h5-10,15-18,32H,11-14H2,1-4H3,(H,35,36).
What are the key properties of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid?
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid has a molecular weight of 544.68 g/mol, XLogP of 5.29, 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-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid is sourced from PubChem (CID 46298188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).