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

C26H27F3N4O6S — CID 146054093

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

3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054093) has the molecular formula C26H27F3N4O6S and a molecular weight of 580.59 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054093
• Molecular Formula: C26H27F3N4O6S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.16
• IUPAC Name: 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccn3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N4O4S.C2HF3O2/c1-17-6-7-18(2)22(15-17)33(31,32)26-20-16-19(24(29)30)8-9-21(20)27-11-13-28(14-12-27)23-5-3-4-10-25-23;3-2(4,5)1(6)7/h3-10,15-16,26H,11-14H2,1-2H3,(H,29,30);(H,6,7)
• InChIKey: NIBSUUNZOVVRJQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146054093) is 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(c3ccccn3)CC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is NIBSUUNZOVVRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S.C2HF3O2/c1-17-6-7-18(2)22(15-17)33(31,32)26-20-16-19(24(29)30)8-9-21(20)27-11-13-28(14-12-27)23-5-3-4-10-25-23;3-2(4,5)1(6)7/h3-10,15-16,26H,11-14H2,1-2H3,(H,29,30);(H,6,7).

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

3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 580.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dimethylphenyl)sulfonylamino]-4-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).