3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid

C27H22F3N3O8S — CID 159101927

About 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid

3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 159101927) has the molecular formula C27H22F3N3O8S and a molecular weight of 605.55 g/mol. Its IUPAC name is 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159101927
• Molecular Formula: C27H22F3N3O8S
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.11
• IUPAC Name: 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3c(N)cc(S(=O)(=O)c4ccc(OC)cc4)cc3C(=O)O)ccc2c1
• InChI: InChI=1S/C25H21N3O6S.C2HF3O2/c1-33-17-6-8-19(9-7-17)35(31,32)20-12-21(25(29)30)23(22(26)13-20)34-18-5-4-14-10-16(24(27)28)3-2-15(14)11-18;3-2(4,5)1(6)7/h2-13H,26H2,1H3,(H3,27,28)(H,29,30);(H,6,7)
• InChIKey: GCSZRQMHBVUMQT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 203.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid (CID 159101927) is 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(Oc3c(N)cc(S(=O)(=O)c4ccc(OC)cc4)cc3C(=O)O)ccc2c1.

What is the InChIKey of 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is GCSZRQMHBVUMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6S.C2HF3O2/c1-33-17-6-8-19(9-7-17)35(31,32)20-12-21(25(29)30)23(22(26)13-20)34-18-5-4-14-10-16(24(27)28)3-2-15(14)11-18;3-2(4,5)1(6)7/h2-13H,26H2,1H3,(H3,27,28)(H,29,30);(H,6,7).

What are the key properties of 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid?

3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 605.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-(4-methoxyphenyl)sulfonylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159101927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).