2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

C30H22F3N3O7S — CID 70005038

About 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid

2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70005038) has the molecular formula C30H22F3N3O7S and a molecular weight of 625.58 g/mol. Its IUPAC name is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70005038
• Molecular Formula: C30H22F3N3O7S
• Molecular Weight: 625.58 g/mol
• Exact Mass: 625.11
• IUPAC Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)O)ccc2c1
• InChI: InChI=1S/C28H21N3O5S.C2HF3O2/c29-27(30)21-6-5-20-14-23(10-7-19(20)13-21)36-26-12-9-22(16-25(26)28(32)33)31-37(34,35)24-11-8-17-3-1-2-4-18(17)15-24;3-2(4,5)1(6)7/h1-16,31H,(H3,29,30)(H,32,33);(H,6,7)
• InChIKey: RRCPQHDRNMNYNM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 179.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.58
LogP ≤ 5	6.20
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-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 70005038) is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc3C(=O)O)ccc2c1.

What is the InChIKey of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RRCPQHDRNMNYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5S.C2HF3O2/c29-27(30)21-6-5-20-14-23(10-7-19(20)13-21)36-26-12-9-22(16-25(26)28(32)33)31-37(34,35)24-11-8-17-3-1-2-4-18(17)15-24;3-2(4,5)1(6)7/h1-16,31H,(H3,29,30)(H,32,33);(H,6,7).

What are the key properties of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 625.58 g/mol, XLogP of 6.20, 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-5-(naphthalen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70005038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).