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

C27H34F3N3O7S — CID 146055509

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

5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055509) has the molecular formula C27H34F3N3O7S and a molecular weight of 601.64 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055509
• Molecular Formula: C27H34F3N3O7S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.21
• IUPAC Name: 5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O5S.C2HF3O2/c1-2-33-21-8-10-22(11-9-21)34(31,32)26-20-7-12-24(23(16-20)25(29)30)28-15-5-6-19(18-28)17-27-13-3-4-14-27;3-2(4,5)1(6)7/h7-12,16,19,26H,2-6,13-15,17-18H2,1H3,(H,29,30);(H,6,7)
• InChIKey: QJUXBLJMZZYOPB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055509) is 5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CCOc1ccc(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-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QJUXBLJMZZYOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S.C2HF3O2/c1-2-33-21-8-10-22(11-9-21)34(31,32)26-20-7-12-24(23(16-20)25(29)30)28-15-5-6-19(18-28)17-27-13-3-4-14-27;3-2(4,5)1(6)7/h7-12,16,19,26H,2-6,13-15,17-18H2,1H3,(H,29,30);(H,6,7).

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

5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 601.64 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-ethoxyphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).