3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H27F4N3O6S — CID 146054110

About 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054110) has the molecular formula C27H27F4N3O6S and a molecular weight of 597.59 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054110
• Molecular Formula: C27H27F4N3O6S
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.16
• IUPAC Name: 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccc(F)cc3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26FN3O4S.C2HF3O2/c1-17-3-4-18(2)24(15-17)34(32,33)27-22-16-19(25(30)31)5-10-23(22)29-13-11-28(12-14-29)21-8-6-20(26)7-9-21;3-2(4,5)1(6)7/h3-10,15-16,27H,11-14H2,1-2H3,(H,30,31);(H,6,7)
• InChIKey: ZCHJRDLDDQZEPM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054110) is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccc(F)cc3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZCHJRDLDDQZEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S.C2HF3O2/c1-17-3-4-18(2)24(15-17)34(32,33)27-22-16-19(25(30)31)5-10-23(22)29-13-11-28(12-14-29)21-8-6-20(26)7-9-21;3-2(4,5)1(6)7/h3-10,15-16,27H,11-14H2,1-2H3,(H,30,31);(H,6,7).

What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 597.59 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).