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

C29H32F3N3O6S — CID 146055189

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

5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055189) has the molecular formula C29H32F3N3O6S and a molecular weight of 607.65 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146055189
• Molecular Formula: C29H32F3N3O6S
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.20
• IUPAC Name: 5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3C(=O)O)CC2C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31N3O4S.C2HF3O2/c1-18-6-5-7-23(14-18)30-13-12-29(17-21(30)4)25-11-10-22(16-24(25)27(31)32)28-35(33,34)26-15-19(2)8-9-20(26)3;3-2(4,5)1(6)7/h5-11,14-16,21,28H,12-13,17H2,1-4H3,(H,31,32);(H,6,7)
• InChIKey: PPYUMAULFVWPGN-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055189) is 5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3C(=O)O)CC2C)c1.O=C(O)C(F)(F)F.

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

The InChIKey is PPYUMAULFVWPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S.C2HF3O2/c1-18-6-5-7-23(14-18)30-13-12-29(17-21(30)4)25-11-10-22(16-24(25)27(31)32)28-35(33,34)26-15-19(2)8-9-20(26)3;3-2(4,5)1(6)7/h5-11,14-16,21,28H,12-13,17H2,1-4H3,(H,31,32);(H,6,7).

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

5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 607.65 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).