2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H27F4N3O7S — CID 146057835

About 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057835) has the molecular formula C27H27F4N3O7S and a molecular weight of 613.59 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146057835
• Molecular Formula: C27H27F4N3O7S
• Molecular Weight: 613.59 g/mol
• Exact Mass: 613.15
• IUPAC Name: 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccc4F)CC3)cc2C(=O)O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26FN3O5S.C2HF3O2/c1-2-34-19-8-10-20(11-9-19)35(32,33)27-23-12-7-18(17-21(23)25(30)31)28-13-15-29(16-14-28)24-6-4-3-5-22(24)26;3-2(4,5)1(6)7/h3-12,17,27H,2,13-16H2,1H3,(H,30,31);(H,6,7)
• InChIKey: DVKLJLNCZUMBGO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057835) is 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccc4F)CC3)cc2C(=O)O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DVKLJLNCZUMBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5S.C2HF3O2/c1-2-34-19-8-10-20(11-9-19)35(32,33)27-23-12-7-18(17-21(23)25(30)31)28-13-15-29(16-14-28)24-6-4-3-5-22(24)26;3-2(4,5)1(6)7/h3-12,17,27H,2,13-16H2,1H3,(H,30,31);(H,6,7).

What are the key properties of 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 613.59 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).