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

C28H29F4N3O6S — CID 146054284

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

3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054284) has the molecular formula C28H29F4N3O6S and a molecular weight of 611.61 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054284
• Molecular Formula: C28H29F4N3O6S
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.17
• IUPAC Name: 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(Cc3ccccc3F)CC2)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28FN3O4S.C2HF3O2/c1-18-7-9-22(15-19(18)2)35(33,34)28-24-16-20(26(31)32)8-10-25(24)30-13-11-29(12-14-30)17-21-5-3-4-6-23(21)27;3-2(4,5)1(6)7/h3-10,15-16,28H,11-14,17H2,1-2H3,(H,31,32);(H,6,7)
• InChIKey: PCYRSZKLZRERBR-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-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054284) is 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(Cc3ccccc3F)CC2)cc1C.O=C(O)C(F)(F)F.

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

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

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

3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-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-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).