6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid

C29H30N4O5S — CID 46298202

IUPAC6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCOc1ccccc1N1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccc(C)c(C)c4)ccc3n2)CC1
InChIInChI=1S/C29H30N4O5S/c1-19-8-10-22(16-20(19)2)39(36,37)31-21-9-11-25-23(17-21)24(29(34)35)18-28(30-25)33-14-12-32(13-15-33)26-6-4-5-7-27(26)38-3/h4-11,16-18,31H,12-15H2,1-3H3,(H,34,35)
InChIKeyMTHMFPLIZVKOLT-UHFFFAOYSA-N
MW546.65 g/mol
LogP4.69
Rot. Bonds7

About 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid

6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 46298202) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID46298202
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Name6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCOc1ccccc1N1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccc(C)c(C)c4)ccc3n2)CC1
InChIInChI=1S/C29H30N4O5S/c1-19-8-10-22(16-20(19)2)39(36,37)31-21-9-11-25-23(17-21)24(29(34)35)18-28(30-25)33-14-12-32(13-15-33)26-6-4-5-7-27(26)38-3/h4-11,16-18,31H,12-15H2,1-3H3,(H,34,35)
InChIKeyMTHMFPLIZVKOLT-UHFFFAOYSA-N
XLogP4.69
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056904
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298233
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056882
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298244
6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056959
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298188
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057000
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
6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057104
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057055

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 46298202) is 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid is COc1ccccc1N1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccc(C)c(C)c4)ccc3n2)CC1.
What is the InChIKey of 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is MTHMFPLIZVKOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-19-8-10-22(16-20(19)2)39(36,37)31-21-9-11-25-23(17-21)24(29(34)35)18-28(30-25)33-14-12-32(13-15-33)26-6-4-5-7-27(26)38-3/h4-11,16-18,31H,12-15H2,1-3H3,(H,34,35).
What are the key properties of 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 546.65 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 46298202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).