2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C26H19F3N4O9S — CID 70004999

About 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70004999) has the molecular formula C26H19F3N4O9S and a molecular weight of 620.52 g/mol. Its IUPAC name is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70004999
• Molecular Formula: C26H19F3N4O9S
• Molecular Weight: 620.52 g/mol
• Exact Mass: 620.08
• IUPAC Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3C(=O)O)ccc2c1
• InChI: InChI=1S/C24H18N4O7S.C2HF3O2/c25-23(26)16-5-4-15-11-19(8-6-14(15)10-16)35-22-9-7-17(12-21(22)24(29)30)27-36(33,34)20-3-1-2-18(13-20)28(31)32;3-2(4,5)1(6)7/h1-13,27H,(H3,25,26)(H,29,30);(H,6,7)
• InChIKey: ANGSZHSGJNUXNU-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 223.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 70004999) is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3C(=O)O)ccc2c1.

What is the InChIKey of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ANGSZHSGJNUXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O7S.C2HF3O2/c25-23(26)16-5-4-15-11-19(8-6-14(15)10-16)35-22-9-7-17(12-21(22)24(29)30)27-36(33,34)20-3-1-2-18(13-20)28(31)32;3-2(4,5)1(6)7/h1-13,27H,(H3,25,26)(H,29,30);(H,6,7).

What are the key properties of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 620.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3-nitrophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70004999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).