2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C24H31F3N2O6S — CID 146055104

About 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055104) has the molecular formula C24H31F3N2O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055104
• Molecular Formula: C24H31F3N2O6S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CCC)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H30N2O4S.C2HF3O2/c1-6-10-24(11-7-2)20-9-8-18(14-19(20)22(25)26)23-29(27,28)21-16(4)12-15(3)13-17(21)5;3-2(4,5)1(6)7/h8-9,12-14,23H,6-7,10-11H2,1-5H3,(H,25,26);(H,6,7)
• InChIKey: YKXVRSBZODDQTE-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	5.37
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-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055104) is 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCCN(CCC)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is YKXVRSBZODDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S.C2HF3O2/c1-6-10-24(11-7-2)20-9-8-18(14-19(20)22(25)26)23-29(27,28)21-16(4)12-15(3)13-17(21)5;3-2(4,5)1(6)7/h8-9,12-14,23H,6-7,10-11H2,1-5H3,(H,25,26);(H,6,7).

What are the key properties of 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.58 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).