6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride

C26H25Cl3F2N4O4S — CID 146057104

About 6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride

6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146057104) has the molecular formula C26H25Cl3F2N4O4S and a molecular weight of 633.93 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

• Compound Name: 6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
• PubChem CID: 146057104
• Molecular Formula: C26H25Cl3F2N4O4S
• Molecular Weight: 633.93 g/mol
• Exact Mass: 632.06
• IUPAC Name: 6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
• SMILES: Cl.Cl.Cl.O=C(O)c1cc(N2CCN(c3ccccc3)CC2)nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc12
• InChI: InChI=1S/C26H22F2N4O4S.3ClH/c27-22-8-7-19(15-23(22)28)37(35,36)30-17-6-9-24-20(14-17)21(26(33)34)16-25(29-24)32-12-10-31(11-13-32)18-4-2-1-3-5-18;;;/h1-9,14-16,30H,10-13H2,(H,33,34);3*1H
• InChIKey: KCXQDFRQKVMLTD-UHFFFAOYSA-N
• XLogP: 5.60
• 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	633.93
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride (CID 146057104) is 6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride.

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

The canonical SMILES for 6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride is Cl.Cl.Cl.O=C(O)c1cc(N2CCN(c3ccccc3)CC2)nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc12.

What is the InChIKey of 6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride?

The InChIKey is KCXQDFRQKVMLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O4S.3ClH/c27-22-8-7-19(15-23(22)28)37(35,36)30-17-6-9-24-20(14-17)21(26(33)34)16-25(29-24)32-12-10-31(11-13-32)18-4-2-1-3-5-18;;;/h1-9,14-16,30H,10-13H2,(H,33,34);3*1H.

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

6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 633.93 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146057104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).