2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C26H27F3N2O6S — CID 146054939

About 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054939) has the molecular formula C26H27F3N2O6S and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054939
• Molecular Formula: C26H27F3N2O6S
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.15
• IUPAC Name: 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cc(C)cc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N2O4S.C2HF3O2/c1-4-26(16-19-8-6-5-7-9-19)23-11-10-20(15-22(23)24(27)28)25-31(29,30)21-13-17(2)12-18(3)14-21;3-2(4,5)1(6)7/h5-15,25H,4,16H2,1-3H3,(H,27,28);(H,6,7)
• InChIKey: UKUYMQRUKOLMPX-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054939) is 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cc(C)cc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UKUYMQRUKOLMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S.C2HF3O2/c1-4-26(16-19-8-6-5-7-9-19)23-11-10-20(15-22(23)24(27)28)25-31(29,30)21-13-17(2)12-18(3)14-21;3-2(4,5)1(6)7/h5-15,25H,4,16H2,1-3H3,(H,27,28);(H,6,7).

What are the key properties of 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 552.57 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).