2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride

C27H28Cl3FN4O4S — CID 146057125

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride

2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146057125) 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-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
• PubChem CID: 146057125
• Molecular Formula: C27H28Cl3FN4O4S
• Molecular Weight: 629.97 g/mol
• Exact Mass: 628.09
• IUPAC Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
• SMILES: Cc1cccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)O)c3c2)c1.Cl.Cl.Cl
• InChI: InChI=1S/C27H25FN4O4S.3ClH/c1-18-3-2-4-22(15-18)37(35,36)30-20-7-10-25-23(16-20)24(27(33)34)17-26(29-25)32-13-11-31(12-14-32)21-8-5-19(28)6-9-21;;;/h2-10,15-17,30H,11-14H2,1H3,(H,33,34);3*1H
• InChIKey: QVGUGCCYZREMIX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.97
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?

The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (CID 146057125) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.

What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?

The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is Cc1cccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)O)c3c2)c1.Cl.Cl.Cl.

What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?

The InChIKey is QVGUGCCYZREMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S.3ClH/c1-18-3-2-4-22(15-18)37(35,36)30-20-7-10-25-23(16-20)24(27(33)34)17-26(29-25)32-13-11-31(12-14-32)21-8-5-19(28)6-9-21;;;/h2-10,15-17,30H,11-14H2,1H3,(H,33,34);3*1H.

What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?

2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-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-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146057125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).