5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

C21H31F3N4O7S — CID 146071314

About 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146071314) has the molecular formula C21H31F3N4O7S and a molecular weight of 540.56 g/mol. Its IUPAC name is 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146071314
• Molecular Formula: C21H31F3N4O7S
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.19
• IUPAC Name: 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)C(=O)CN1CCN(c2ccc(NS(=O)(=O)CC)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H30N4O5S.C2HF3O2/c1-4-22(5-2)18(24)14-21-9-11-23(12-10-21)15-7-8-17(16(13-15)19(25)26)20-29(27,28)6-3;3-2(4,5)1(6)7/h7-8,13,20H,4-6,9-12,14H2,1-3H3,(H,25,26);(H,6,7)
• InChIKey: XNYFMZLATLUPJE-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146071314) is 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)CN1CCN(c2ccc(NS(=O)(=O)CC)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XNYFMZLATLUPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5S.C2HF3O2/c1-4-22(5-2)18(24)14-21-9-11-23(12-10-21)15-7-8-17(16(13-15)19(25)26)20-29(27,28)6-3;3-2(4,5)1(6)7/h7-8,13,20H,4-6,9-12,14H2,1-3H3,(H,25,26);(H,6,7).

What are the key properties of 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 540.56 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).