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

C25H32F3N5O6S — CID 146059083

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

3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059083) has the molecular formula C25H32F3N5O6S and a molecular weight of 587.62 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146059083
• Molecular Formula: C25H32F3N5O6S
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.20
• IUPAC Name: 3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H31N5O4S.C2HF3O2/c1-16-5-7-19(13-17(16)2)33(31,32)26-20-14-18(23(30)27(4)15-22(29)24-3)6-8-21(20)28-11-9-25-10-12-28;3-2(4,5)1(6)7/h5-8,13-14,25-26H,9-12,15H2,1-4H3,(H,24,29);(H,6,7)
• InChIKey: JYRWKNOWVJGSPX-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059083) is 3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is JYRWKNOWVJGSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S.C2HF3O2/c1-16-5-7-19(13-17(16)2)33(31,32)26-20-14-18(23(30)27(4)15-22(29)24-3)6-8-21(20)28-11-9-25-10-12-28;3-2(4,5)1(6)7/h5-8,13-14,25-26H,9-12,15H2,1-4H3,(H,24,29);(H,6,7).

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

3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.62 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).