5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C28H30F3N3O6S — CID 146057862

About 5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057862) has the molecular formula C28H30F3N3O6S and a molecular weight of 593.62 g/mol. Its IUPAC name is 5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146057862
• Molecular Formula: C28H30F3N3O6S
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.18
• IUPAC Name: 5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)cc2C(=O)O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29N3O4S.C2HF3O2/c1-2-6-20-9-12-23(13-10-20)34(32,33)27-25-14-11-22(19-24(25)26(30)31)29-17-15-28(16-18-29)21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-5,7-14,19,27H,2,6,15-18H2,1H3,(H,30,31);(H,6,7)
• InChIKey: UTVDSHWOUVOOHU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057862) is 5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)cc2C(=O)O)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is UTVDSHWOUVOOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S.C2HF3O2/c1-2-6-20-9-12-23(13-10-20)34(32,33)27-25-14-11-22(19-24(25)26(30)31)29-17-15-28(16-18-29)21-7-4-3-5-8-21;3-2(4,5)1(6)7/h3-5,7-14,19,27H,2,6,15-18H2,1H3,(H,30,31);(H,6,7).

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

5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 593.62 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).