4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C22H27F3N2O6S — CID 146056054

About 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146056054) has the molecular formula C22H27F3N2O6S and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146056054
• Molecular Formula: C22H27F3N2O6S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.15
• IUPAC Name: 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1c(C)cc(C)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N2O4S.C2HF3O2/c1-6-22(7-2)18-9-8-16(20(23)24)12-17(18)21-27(25,26)19-14(4)10-13(3)11-15(19)5;3-2(4,5)1(6)7/h8-12,21H,6-7H2,1-5H3,(H,23,24);(H,6,7)
• InChIKey: BGZVURIFDFQBRX-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146056054) is 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCN(CC)c1ccc(C(=O)O)cc1NS(=O)(=O)c1c(C)cc(C)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BGZVURIFDFQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S.C2HF3O2/c1-6-22(7-2)18-9-8-16(20(23)24)12-17(18)21-27(25,26)19-14(4)10-13(3)11-15(19)5;3-2(4,5)1(6)7/h8-12,21H,6-7H2,1-5H3,(H,23,24);(H,6,7).

What are the key properties of 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 504.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).