3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C24H28F4N4O7S — CID 146054188

About 3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054188) has the molecular formula C24H28F4N4O7S and a molecular weight of 592.57 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054188
• Molecular Formula: C24H28F4N4O7S
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.16
• IUPAC Name: 3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)NC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27FN4O5S.C2HF3O2/c1-15(2)24-21(28)14-26-9-11-27(12-10-26)20-8-3-16(22(29)30)13-19(20)25-33(31,32)18-6-4-17(23)5-7-18;3-2(4,5)1(6)7/h3-8,13,15,25H,9-12,14H2,1-2H3,(H,24,28)(H,29,30);(H,6,7)
• InChIKey: RMRANWYZWNYYKJ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054188) is 3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CC(C)NC(=O)CN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is RMRANWYZWNYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5S.C2HF3O2/c1-15(2)24-21(28)14-26-9-11-27(12-10-26)20-8-3-16(22(29)30)13-19(20)25-33(31,32)18-6-4-17(23)5-7-18;3-2(4,5)1(6)7/h3-8,13,15,25H,9-12,14H2,1-2H3,(H,24,28)(H,29,30);(H,6,7).

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

3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 592.57 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).