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

C27H22F3N3O8S — CID 70005756

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

2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70005756) has the molecular formula C27H22F3N3O8S and a molecular weight of 605.55 g/mol. Its IUPAC name is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70005756
• Molecular Formula: C27H22F3N3O8S
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.11
• IUPAC Name: 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-methoxyphenyl)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(OC)cc4)ccc3C(=O)O)ccc2c1
• InChI: InChI=1S/C25H21N3O6S.C2HF3O2/c1-33-19-7-9-21(10-8-19)35(31,32)28-18-5-11-22(25(29)30)23(14-18)34-20-6-4-15-12-17(24(26)27)3-2-16(15)13-20;3-2(4,5)1(6)7/h2-14,28H,1H3,(H3,26,27)(H,29,30);(H,6,7)
• InChIKey: SWHIWACNCJBGMM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 189.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 70005756) is 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-methoxyphenyl)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(OC)cc4)ccc3C(=O)O)ccc2c1.

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

The InChIKey is SWHIWACNCJBGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S.C2HF3O2/c1-33-19-7-9-21(10-8-19)35(31,32)28-18-5-11-22(25(29)30)23(14-18)34-20-6-4-15-12-17(24(26)27)3-2-16(15)13-20;3-2(4,5)1(6)7/h2-14,28H,1H3,(H3,26,27)(H,29,30);(H,6,7).

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

2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 605.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-carbamimidoylnaphthalen-2-yl)oxy-4-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70005756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).