2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C25H25F3N2O7S — CID 146055092

About 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055092) has the molecular formula C25H25F3N2O7S and a molecular weight of 554.54 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055092
• Molecular Formula: C25H25F3N2O7S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.13
• IUPAC Name: 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24N2O5S.C2HF3O2/c1-3-30-19-10-12-20(13-11-19)31(28,29)24-18-9-14-22(21(15-18)23(26)27)25(2)16-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-15,24H,3,16H2,1-2H3,(H,26,27);(H,6,7)
• InChIKey: FYKULYXOWIJYEV-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.85
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-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055092) is 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCOc1ccc(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FYKULYXOWIJYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S.C2HF3O2/c1-3-30-19-10-12-20(13-11-19)31(28,29)24-18-9-14-22(21(15-18)23(26)27)25(2)16-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-15,24H,3,16H2,1-2H3,(H,26,27);(H,6,7).

What are the key properties of 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 554.54 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).