3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C32H23F4N3O7S — CID 70005872

About 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70005872) has the molecular formula C32H23F4N3O7S and a molecular weight of 669.61 g/mol. Its IUPAC name is 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70005872
• Molecular Formula: C32H23F4N3O7S
• Molecular Weight: 669.61 g/mol
• Exact Mass: 669.12
• IUPAC Name: 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3-c3cccc(C(=O)O)c3)ccc2c1
• InChI: InChI=1S/C30H22FN3O5S.C2HF3O2/c31-23-7-11-26(12-8-23)40(37,38)34-24-9-13-28(27(17-24)20-2-1-3-22(15-20)30(35)36)39-25-10-6-18-14-21(29(32)33)5-4-19(18)16-25;3-2(4,5)1(6)7/h1-17,34H,(H3,32,33)(H,35,36);(H,6,7)
• InChIKey: FQMZDXWWAYEFMM-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 179.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	6.85
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 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 70005872) is 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3-c3cccc(C(=O)O)c3)ccc2c1.

What is the InChIKey of 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FQMZDXWWAYEFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN3O5S.C2HF3O2/c31-23-7-11-26(12-8-23)40(37,38)34-24-9-13-28(27(17-24)20-2-1-3-22(15-20)30(35)36)39-25-10-6-18-14-21(29(32)33)5-4-19(18)16-25;3-2(4,5)1(6)7/h1-17,34H,(H3,32,33)(H,35,36);(H,6,7).

What are the key properties of 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?

3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 669.61 g/mol, XLogP of 6.85, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-fluorophenyl)sulfonylamino]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70005872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).