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

C23H25Cl4N5O4S — CID 146057082

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

6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146057082) has the molecular formula C23H25Cl4N5O4S and a molecular weight of 609.36 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

• Compound Name: 6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
• PubChem CID: 146057082
• Molecular Formula: C23H25Cl4N5O4S
• Molecular Weight: 609.36 g/mol
• Exact Mass: 607.04
• IUPAC Name: 6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
• SMILES: Cl.Cl.Cl.N#CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1
• InChI: InChI=1S/C23H22ClN5O4S.3ClH/c24-19-4-1-2-5-21(19)34(32,33)27-16-6-7-20-17(14-16)18(23(30)31)15-22(26-20)29-12-10-28(11-13-29)9-3-8-25;;;/h1-2,4-7,14-15,27H,3,9-13H2,(H,30,31);3*1H
• InChIKey: XXAUAQWHRJRVJC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 126.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.36
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (CID 146057082) is 6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.

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

The canonical SMILES for 6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is Cl.Cl.Cl.N#CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1.

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

The InChIKey is XXAUAQWHRJRVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S.3ClH/c24-19-4-1-2-5-21(19)34(32,33)27-16-6-7-20-17(14-16)18(23(30)31)15-22(26-20)29-12-10-28(11-13-29)9-3-8-25;;;/h1-2,4-7,14-15,27H,3,9-13H2,(H,30,31);3*1H.

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

6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 609.36 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-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146057082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).