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

C28H27FN4O4S — CID 46298244

IUPAC2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid
SMILESCc1cccc(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cccc(F)c5)ccc4n3)CC2)c1C
InChIInChI=1S/C28H27FN4O4S/c1-18-5-3-8-26(19(18)2)32-11-13-33(14-12-32)27-17-24(28(34)35)23-16-21(9-10-25(23)30-27)31-38(36,37)22-7-4-6-20(29)15-22/h3-10,15-17,31H,11-14H2,1-2H3,(H,34,35)
InChIKeyCECQLNIIRCBFNC-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.82
Rot. Bonds6

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

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid (PubChem CID 46298244) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid
PubChem CID46298244
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid
SMILESCc1cccc(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cccc(F)c5)ccc4n3)CC2)c1C
InChIInChI=1S/C28H27FN4O4S/c1-18-5-3-8-26(19(18)2)32-11-13-33(14-12-32)27-17-24(28(34)35)23-16-21(9-10-25(23)30-27)31-38(36,37)22-7-4-6-20(29)15-22/h3-10,15-17,31H,11-14H2,1-2H3,(H,34,35)
InChIKeyCECQLNIIRCBFNC-UHFFFAOYSA-N
XLogP4.82
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50773030
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
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
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
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
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
6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057104
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057021
6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50773039

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid (CID 46298244) is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid is Cc1cccc(N2CCN(c3cc(C(=O)O)c4cc(NS(=O)(=O)c5cccc(F)c5)ccc4n3)CC2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid?
The InChIKey is CECQLNIIRCBFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-18-5-3-8-26(19(18)2)32-11-13-33(14-12-32)27-17-24(28(34)35)23-16-21(9-10-25(23)30-27)31-38(36,37)22-7-4-6-20(29)15-22/h3-10,15-17,31H,11-14H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid?
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid has a molecular weight of 534.61 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid is sourced from PubChem (CID 46298244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).