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

C27H28F3N3O6S — CID 146057857

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

2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057857) has the molecular formula C27H28F3N3O6S and a molecular weight of 579.60 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146057857
• Molecular Formula: C27H28F3N3O6S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.17
• IUPAC Name: 2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27N3O4S.C2HF3O2/c1-2-19-8-6-7-11-24(19)33(31,32)26-23-13-12-21(18-22(23)25(29)30)28-16-14-27(15-17-28)20-9-4-3-5-10-20;3-2(4,5)1(6)7/h3-13,18,26H,2,14-17H2,1H3,(H,29,30);(H,6,7)
• InChIKey: HWTZCLCLDQIEJW-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146057857) is 2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is CCc1ccccc1S(=O)(=O)Nc1ccc(N2CCN(c3ccccc3)CC2)cc1C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is HWTZCLCLDQIEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S.C2HF3O2/c1-2-19-8-6-7-11-24(19)33(31,32)26-23-13-12-21(18-22(23)25(29)30)28-16-14-27(15-17-28)20-9-4-3-5-10-20;3-2(4,5)1(6)7/h3-13,18,26H,2,14-17H2,1H3,(H,29,30);(H,6,7).

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

2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 579.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).