5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C25H23F3N2O7S — CID 146055101

About 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055101) has the molecular formula C25H23F3N2O7S and a molecular weight of 552.53 g/mol. Its IUPAC name is 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055101
• Molecular Formula: C25H23F3N2O7S
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.12
• IUPAC Name: 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)c1ccc(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22N2O5S.C2HF3O2/c1-16(26)18-8-11-20(12-9-18)31(29,30)24-19-10-13-22(21(14-19)23(27)28)25(2)15-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-14,24H,15H2,1-2H3,(H,27,28);(H,6,7)
• InChIKey: UQCJZWXZIPTMEA-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055101) is 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is CC(=O)c1ccc(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UQCJZWXZIPTMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S.C2HF3O2/c1-16(26)18-8-11-20(12-9-18)31(29,30)24-19-10-13-22(21(14-19)23(27)28)25(2)15-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-14,24H,15H2,1-2H3,(H,27,28);(H,6,7).

What are the key properties of 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 552.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).