2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C21H24F4N2O6S — CID 146055120

About 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055120) has the molecular formula C21H24F4N2O6S and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055120
• Molecular Formula: C21H24F4N2O6S
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.13
• IUPAC Name: 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CCC)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23FN2O4S.C2HF3O2/c1-3-10-22(11-4-2)18-9-8-15(13-17(18)19(23)24)21-27(25,26)16-7-5-6-14(20)12-16;3-2(4,5)1(6)7/h5-9,12-13,21H,3-4,10-11H2,1-2H3,(H,23,24);(H,6,7)
• InChIKey: ZBWBNLPGTQJUMG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	4.58
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-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055120) is 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCCN(CCC)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZBWBNLPGTQJUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S.C2HF3O2/c1-3-10-22(11-4-2)18-9-8-15(13-17(18)19(23)24)21-27(25,26)16-7-5-6-14(20)12-16;3-2(4,5)1(6)7/h5-9,12-13,21H,3-4,10-11H2,1-2H3,(H,23,24);(H,6,7).

What are the key properties of 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 508.49 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).