6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

C25H27F2N5O5S — CID 50773039

About 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid

6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 50773039) has the molecular formula C25H27F2N5O5S and a molecular weight of 547.58 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
• PubChem CID: 50773039
• Molecular Formula: C25H27F2N5O5S
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.17
• IUPAC Name: 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
• SMILES: CC(C)NC(=O)CN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1
• InChI: InChI=1S/C25H27F2N5O5S/c1-15(2)28-24(33)14-31-7-9-32(10-8-31)23-13-19(25(34)35)18-11-16(3-6-22(18)29-23)30-38(36,37)17-4-5-20(26)21(27)12-17/h3-6,11-13,15,30H,7-10,14H2,1-2H3,(H,28,33)(H,34,35)
• InChIKey: JQAJEMRZJKLXIG-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The IUPAC name of 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid (CID 50773039) is 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid.

What is the SMILES notation for 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The canonical SMILES for 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is CC(C)NC(=O)CN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1.

What is the InChIKey of 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

The InChIKey is JQAJEMRZJKLXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O5S/c1-15(2)28-24(33)14-31-7-9-32(10-8-31)23-13-19(25(34)35)18-11-16(3-6-22(18)29-23)30-38(36,37)17-4-5-20(26)21(27)12-17/h3-6,11-13,15,30H,7-10,14H2,1-2H3,(H,28,33)(H,34,35).

What are the key properties of 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid?

6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 547.58 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 50773039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).