2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride

C29H33Cl3N4O4S — CID 146057000

About 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride

2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146057000) has the molecular formula C29H33Cl3N4O4S and a molecular weight of 640.03 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

• Compound Name: 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
• PubChem CID: 146057000
• Molecular Formula: C29H33Cl3N4O4S
• Molecular Weight: 640.03 g/mol
• Exact Mass: 638.13
• IUPAC Name: 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
• SMILES: CC(C)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C29H30N4O4S.3ClH/c1-20(2)21-8-11-24(12-9-21)38(36,37)31-22-10-13-27-25(18-22)26(29(34)35)19-28(30-27)33-16-14-32(15-17-33)23-6-4-3-5-7-23;;;/h3-13,18-20,31H,14-17H2,1-2H3,(H,34,35);3*1H
• InChIKey: MRAWALKTSVTYGX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.03
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?

The IUPAC name of 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride (CID 146057000) is 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride.

What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?

The canonical SMILES for 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is CC(C)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)O)c3c2)cc1.Cl.Cl.Cl.

What is the InChIKey of 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?

The InChIKey is MRAWALKTSVTYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S.3ClH/c1-20(2)21-8-11-24(12-9-21)38(36,37)31-22-10-13-27-25(18-22)26(29(34)35)19-28(30-27)33-16-14-32(15-17-33)23-6-4-3-5-7-23;;;/h3-13,18-20,31H,14-17H2,1-2H3,(H,34,35);3*1H.

What are the key properties of 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride?

2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 640.03 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146057000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).