5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H34F3N3O6S — CID 146055497

About 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055497) has the molecular formula C27H34F3N3O6S and a molecular weight of 585.65 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055497
• Molecular Formula: C27H34F3N3O6S
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.21
• IUPAC Name: 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc(S(=O)(=O)Nc2ccc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O4S.C2HF3O2/c1-2-19-7-10-22(11-8-19)33(31,32)26-21-9-12-24(23(16-21)25(29)30)28-15-5-6-20(18-28)17-27-13-3-4-14-27;3-2(4,5)1(6)7/h7-12,16,20,26H,2-6,13-15,17-18H2,1H3,(H,29,30);(H,6,7)
• InChIKey: AUJSYSQTEFYBEI-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055497) is 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCc1ccc(S(=O)(=O)Nc2ccc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is AUJSYSQTEFYBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S.C2HF3O2/c1-2-19-7-10-22(11-8-19)33(31,32)26-21-9-12-24(23(16-21)25(29)30)28-15-5-6-20(18-28)17-27-13-3-4-14-27;3-2(4,5)1(6)7/h7-12,16,20,26H,2-6,13-15,17-18H2,1H3,(H,29,30);(H,6,7).

What are the key properties of 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 585.65 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-ethylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).