3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C24H27F5N4O7S — CID 146054234

About 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054234) has the molecular formula C24H27F5N4O7S and a molecular weight of 610.56 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054234
• Molecular Formula: C24H27F5N4O7S
• Molecular Weight: 610.56 g/mol
• Exact Mass: 610.15
• IUPAC Name: 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26F2N4O5S.C2HF3O2/c1-2-7-25-21(29)14-27-8-10-28(11-9-27)19-6-3-15(22(30)31)12-18(19)26-34(32,33)20-13-16(23)4-5-17(20)24;3-2(4,5)1(6)7/h3-6,12-13,26H,2,7-11,14H2,1H3,(H,25,29)(H,30,31);(H,6,7)
• InChIKey: QIFZDVLGWUDHFC-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054234) is 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCCNC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QIFZDVLGWUDHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O5S.C2HF3O2/c1-2-7-25-21(29)14-27-8-10-28(11-9-27)19-6-3-15(22(30)31)12-18(19)26-34(32,33)20-13-16(23)4-5-17(20)24;3-2(4,5)1(6)7/h3-6,12-13,26H,2,7-11,14H2,1H3,(H,25,29)(H,30,31);(H,6,7).

What are the key properties of 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 610.56 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-difluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).