5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C28H29F4N3O6S — CID 146057888

About 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057888) has the molecular formula C28H29F4N3O6S and a molecular weight of 611.61 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146057888
• Molecular Formula: C28H29F4N3O6S
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.17
• IUPAC Name: 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4ccccc4F)CC3)cc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28FN3O4S.C2HF3O2/c1-17-14-18(2)25(19(3)15-17)35(33,34)28-23-9-8-20(16-21(23)26(31)32)29-10-12-30(13-11-29)24-7-5-4-6-22(24)27;3-2(4,5)1(6)7/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32);(H,6,7)
• InChIKey: JAKCJRLBJFCUPF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057888) is 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4ccccc4F)CC3)cc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JAKCJRLBJFCUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S.C2HF3O2/c1-17-14-18(2)25(19(3)15-17)35(33,34)28-23-9-8-20(16-21(23)26(31)32)29-10-12-30(13-11-29)24-7-5-4-6-22(24)27;3-2(4,5)1(6)7/h4-9,14-16,28H,10-13H2,1-3H3,(H,31,32);(H,6,7).

What are the key properties of 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 611.61 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).