5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C22H24F4N2O6S — CID 146055048

About 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055048) has the molecular formula C22H24F4N2O6S and a molecular weight of 520.50 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055048
• Molecular Formula: C22H24F4N2O6S
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.13
• IUPAC Name: 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23FN2O4S.C2HF3O2/c1-13-7-9-23(10-8-13)18-6-5-16(12-17(18)20(24)25)22-28(26,27)19-11-15(21)4-3-14(19)2;3-2(4,5)1(6)7/h3-6,11-13,22H,7-10H2,1-2H3,(H,24,25);(H,6,7)
• InChIKey: VKAYYKOXINFQED-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	4.50
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 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146055048) is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is VKAYYKOXINFQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S.C2HF3O2/c1-13-7-9-23(10-8-13)18-6-5-16(12-17(18)20(24)25)22-28(26,27)19-11-15(21)4-3-14(19)2;3-2(4,5)1(6)7/h3-6,11-13,22H,7-10H2,1-2H3,(H,24,25);(H,6,7).

What are the key properties of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 520.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).