2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C26H19F4N3O7S — CID 70006024

About 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70006024) has the molecular formula C26H19F4N3O7S and a molecular weight of 593.51 g/mol. Its IUPAC name is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70006024
• Molecular Formula: C26H19F4N3O7S
• Molecular Weight: 593.51 g/mol
• Exact Mass: 593.09
• IUPAC Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3C(=O)O)ccc2c1
• InChI: InChI=1S/C24H18FN3O5S.C2HF3O2/c25-17-4-8-20(9-5-17)34(31,32)28-18-6-10-21(24(29)30)22(13-18)33-19-7-3-14-11-16(23(26)27)2-1-15(14)12-19;3-2(4,5)1(6)7/h1-13,28H,(H3,26,27)(H,29,30);(H,6,7)
• InChIKey: CBWPGQCVSDBSBR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 179.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 70006024) is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3C(=O)O)ccc2c1.

What is the InChIKey of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CBWPGQCVSDBSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O5S.C2HF3O2/c25-17-4-8-20(9-5-17)34(31,32)28-18-6-10-21(24(29)30)22(13-18)33-19-7-3-14-11-16(23(26)27)2-1-15(14)12-19;3-2(4,5)1(6)7/h1-13,28H,(H3,26,27)(H,29,30);(H,6,7).

What are the key properties of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 593.51 g/mol, XLogP of 5.19, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70006024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).