3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C27H36F3N5O7S — CID 146059070

About 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059070) has the molecular formula C27H36F3N5O7S and a molecular weight of 631.67 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146059070
• Molecular Formula: C27H36F3N5O7S
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.23
• IUPAC Name: 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: COCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H35N5O5S.C2HF3O2/c1-18-5-8-23(19(2)15-18)36(33,34)28-21-16-20(6-7-22(21)30-12-9-26-10-13-30)25(32)29(3)17-24(31)27-11-14-35-4;3-2(4,5)1(6)7/h5-8,15-16,26,28H,9-14,17H2,1-4H3,(H,27,31);(H,6,7)
• InChIKey: JFRFYLGKHIFRKZ-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059070) is 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is COCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is JFRFYLGKHIFRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5S.C2HF3O2/c1-18-5-8-23(19(2)15-18)36(33,34)28-21-16-20(6-7-22(21)30-12-9-26-10-13-30)25(32)29(3)17-24(31)27-11-14-35-4;3-2(4,5)1(6)7/h5-8,15-16,26,28H,9-14,17H2,1-4H3,(H,27,31);(H,6,7).

What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 631.67 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).