2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C25H24F3N3O8S — CID 70007002

About 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70007002) has the molecular formula C25H24F3N3O8S and a molecular weight of 583.54 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70007002
• Molecular Formula: C25H24F3N3O8S
• Molecular Weight: 583.54 g/mol
• Exact Mass: 583.12
• IUPAC Name: 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CCOc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)O)cc1
• InChI: InChI=1S/C23H23N3O6S.C2HF3O2/c1-31-18-7-9-19(10-8-18)33(29,30)26-17-6-11-21(20(14-17)23(27)28)32-13-12-15-2-4-16(5-3-15)22(24)25;3-2(4,5)1(6)7/h2-11,14,26H,12-13H2,1H3,(H3,24,25)(H,27,28);(H,6,7)
• InChIKey: ZHUHJKFJROAUKY-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 189.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 70007002) is 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CCOc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)O)cc1.

What is the InChIKey of 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZHUHJKFJROAUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S.C2HF3O2/c1-31-18-7-9-19(10-8-18)33(29,30)26-17-6-11-21(20(14-17)23(27)28)32-13-12-15-2-4-16(5-3-15)22(24)25;3-2(4,5)1(6)7/h2-11,14,26H,12-13H2,1H3,(H3,24,25)(H,27,28);(H,6,7).

What are the key properties of 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 583.54 g/mol, XLogP of 3.73, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70007002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).