2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C26H18Cl2F3N3O7S — CID 70004518

About 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70004518) has the molecular formula C26H18Cl2F3N3O7S and a molecular weight of 644.41 g/mol. Its IUPAC name is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70004518
• Molecular Formula: C26H18Cl2F3N3O7S
• Molecular Weight: 644.41 g/mol
• Exact Mass: 643.02
• IUPAC Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)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(Cl)c(Cl)c4)ccc3C(=O)O)ccc2c1
• InChI: InChI=1S/C24H17Cl2N3O5S.C2HF3O2/c25-20-8-6-18(12-21(20)26)35(32,33)29-16-4-7-19(24(30)31)22(11-16)34-17-5-3-13-9-15(23(27)28)2-1-14(13)10-17;3-2(4,5)1(6)7/h1-12,29H,(H3,27,28)(H,30,31);(H,6,7)
• InChIKey: JLOGDWIZKDRHBN-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 179.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.41
LogP ≤ 5	6.36
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-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 70004518) is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)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(Cl)c(Cl)c4)ccc3C(=O)O)ccc2c1.

What is the InChIKey of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JLOGDWIZKDRHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O5S.C2HF3O2/c25-20-8-6-18(12-21(20)26)35(32,33)29-16-4-7-19(24(30)31)22(11-16)34-17-5-3-13-9-15(23(27)28)2-1-14(13)10-17;3-2(4,5)1(6)7/h1-12,29H,(H3,27,28)(H,30,31);(H,6,7).

What are the key properties of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 644.41 g/mol, XLogP of 6.36, 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-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70004518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).