5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C23H29F3N4O7S — CID 146062483

About 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146062483) has the molecular formula C23H29F3N4O7S and a molecular weight of 562.57 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146062483
• Molecular Formula: C23H29F3N4O7S
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.17
• IUPAC Name: 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)N(C)C)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H28N4O5S.C2HF3O2/c1-24(2)21(26)17-13-15(5-7-18(17)25-11-9-22-10-12-25)23-31(27,28)20-14-16(29-3)6-8-19(20)30-4;3-2(4,5)1(6)7/h5-8,13-14,22-23H,9-12H2,1-4H3;(H,6,7)
• InChIKey: VVCHEBVHFHTVBS-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146062483) is 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)N(C)C)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is VVCHEBVHFHTVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S.C2HF3O2/c1-24(2)21(26)17-13-15(5-7-18(17)25-11-9-22-10-12-25)23-31(27,28)20-14-16(29-3)6-8-19(20)30-4;3-2(4,5)1(6)7/h5-8,13-14,22-23H,9-12H2,1-4H3;(H,6,7).

What are the key properties of 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 562.57 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).