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

C29H31F3N2O7S — CID 146054962

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

2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054962) has the molecular formula C29H31F3N2O7S and a molecular weight of 608.64 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054962
• Molecular Formula: C29H31F3N2O7S
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.18
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H30N2O5S.C2HF3O2/c1-2-34-23-9-11-24(12-10-23)35(32,33)28-22-8-13-26(25(19-22)27(30)31)29-16-14-21(15-17-29)18-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,19,21,28H,2,14-18H2,1H3,(H,30,31);(H,6,7)
• InChIKey: POKQNNQSERGKSM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	5.68
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 2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054962) is 2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is POKQNNQSERGKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S.C2HF3O2/c1-2-34-23-9-11-24(12-10-23)35(32,33)28-22-8-13-26(25(19-22)27(30)31)29-16-14-21(15-17-29)18-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,19,21,28H,2,14-18H2,1H3,(H,30,31);(H,6,7).

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

2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 608.64 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).