5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C₂₆H₃₁F₃N₄O₇S — CID 146055789

About 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055789) has the molecular formula C₂₆H₃₁F₃N₄O₇S and a molecular weight of 600.62 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055789
• Molecular Formula: C₂₆H₃₁F₃N₄O₇S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.19
• IUPAC Name: 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H30N4O5S.C2HF3O2/c1-5-13-28-19(14-17(3)25-28)16-27(4)23-12-7-18(15-22(23)24(29)30)26-34(31,32)21-10-8-20(9-11-21)33-6-2;3-2(4,5)1(6)7/h7-12,14-15,26H,5-6,13,16H2,1-4H3,(H,29,30);(H,6,7)
• InChIKey: ADEZICMWDQBKMJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 151.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055789) is 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ADEZICMWDQBKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S.C2HF3O2/c1-5-13-28-19(14-17(3)25-28)16-27(4)23-12-7-18(15-22(23)24(29)30)26-34(31,32)21-10-8-20(9-11-21)33-6-2;3-2(4,5)1(6)7/h7-12,14-15,26H,5-6,13,16H2,1-4H3,(H,29,30);(H,6,7).

What are the key properties of 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 600.62 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146055789 — identifiers, structure, computed properties (public domain)

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