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

C27H34F3N3O7S — CID 146057839

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

5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057839) has the molecular formula C27H34F3N3O7S and a molecular weight of 601.64 g/mol. Its IUPAC name is 5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146057839
• Molecular Formula: C27H34F3N3O7S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.21
• IUPAC Name: 5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C4CCCCC4)CC3)cc2C(=O)O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O5S.C2HF3O2/c1-2-33-21-9-11-22(12-10-21)34(31,32)26-24-13-8-20(18-23(24)25(29)30)28-16-14-27(15-17-28)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h8-13,18-19,26H,2-7,14-17H2,1H3,(H,29,30);(H,6,7)
• InChIKey: IFIDJVUUTLUNMQ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057839) is 5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCOc1ccc(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-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IFIDJVUUTLUNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S.C2HF3O2/c1-2-33-21-9-11-22(12-10-21)34(31,32)26-24-13-8-20(18-23(24)25(29)30)28-16-14-27(15-17-28)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h8-13,18-19,26H,2-7,14-17H2,1H3,(H,29,30);(H,6,7).

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

5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 601.64 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).