2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride

C27H28Cl3FN4O4S — CID 146057055

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
SMILESCc1ccccc1S(=O)(=O)Nc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C27H25FN4O4S.3ClH/c1-18-4-2-3-5-25(18)37(35,36)30-20-8-11-24-22(16-20)23(27(33)34)17-26(29-24)32-14-12-31(13-15-32)21-9-6-19(28)7-10-21;;;/h2-11,16-17,30H,12-15H2,1H3,(H,33,34);3*1H
InChIKeyBBYVCDZPYKIIKB-UHFFFAOYSA-N
MW629.97 g/mol
LogP5.77
Rot. Bonds6

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride

2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146057055) has the molecular formula C27H28Cl3FN4O4S and a molecular weight of 629.97 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146057055
Molecular FormulaC27H28Cl3FN4O4S
Molecular Weight629.97 g/mol
Exact Mass628.09
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
SMILESCc1ccccc1S(=O)(=O)Nc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl
InChIInChI=1S/C27H25FN4O4S.3ClH/c1-18-4-2-3-5-25(18)37(35,36)30-20-8-11-24-22(16-20)23(27(33)34)17-26(29-24)32-14-12-31(13-15-32)21-9-6-19(28)7-10-21;;;/h2-11,16-17,30H,12-15H2,1H3,(H,33,34);3*1H
InChIKeyBBYVCDZPYKIIKB-UHFFFAOYSA-N
XLogP5.77
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.97
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride with MolForge

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Related Compounds

6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298278
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057021
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
6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056968
2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057000
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057080
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298244
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298188
6-[(2-chlorophenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (CID 146057055) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is Cc1ccccc1S(=O)(=O)Nc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)cc(C(=O)O)c2c1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is BBYVCDZPYKIIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S.3ClH/c1-18-4-2-3-5-25(18)37(35,36)30-20-8-11-24-22(16-20)23(27(33)34)17-26(29-24)32-14-12-31(13-15-32)21-9-6-19(28)7-10-21;;;/h2-11,16-17,30H,12-15H2,1H3,(H,33,34);3*1H.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 629.97 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146057055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).