3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C28H29F4N3O6S — CID 146054269

About 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054269) has the molecular formula C28H29F4N3O6S and a molecular weight of 611.61 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054269
• Molecular Formula: C28H29F4N3O6S
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.17
• IUPAC Name: 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(Cc3cccc(F)c3)CC2)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28FN3O4S.C2HF3O2/c1-18-6-9-25(19(2)14-18)35(33,34)28-23-16-21(26(31)32)7-8-24(23)30-12-10-29(11-13-30)17-20-4-3-5-22(27)15-20;3-2(4,5)1(6)7/h3-9,14-16,28H,10-13,17H2,1-2H3,(H,31,32);(H,6,7)
• InChIKey: DKQRAKWHFXQUEJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054269) is 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(Cc3cccc(F)c3)CC2)c(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DKQRAKWHFXQUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S.C2HF3O2/c1-18-6-9-25(19(2)14-18)35(33,34)28-23-16-21(26(31)32)7-8-24(23)30-12-10-29(11-13-30)17-20-4-3-5-22(27)15-20;3-2(4,5)1(6)7/h3-9,14-16,28H,10-13,17H2,1-2H3,(H,31,32);(H,6,7).

What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 611.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).