N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C26H35F3N4O6S — CID 146071543

About N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146071543) has the molecular formula C26H35F3N4O6S and a molecular weight of 588.65 g/mol. Its IUPAC name is N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146071543
• Molecular Formula: C26H35F3N4O6S
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.22
• IUPAC Name: N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2cccc(OC)c2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H34N4O4S.C2HF3O2/c1-4-6-14-27(5-2)24(29)22-17-19(10-11-23(22)28-15-12-25-13-16-28)26-33(30,31)21-9-7-8-20(18-21)32-3;3-2(4,5)1(6)7/h7-11,17-18,25-26H,4-6,12-16H2,1-3H3;(H,6,7)
• InChIKey: KRYSWDFRHHZKDB-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146071543) is N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCCCN(CC)C(=O)c1cc(NS(=O)(=O)c2cccc(OC)c2)ccc1N1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is KRYSWDFRHHZKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4S.C2HF3O2/c1-4-6-14-27(5-2)24(29)22-17-19(10-11-23(22)28-15-12-25-13-16-28)26-33(30,31)21-9-7-8-20(18-21)32-3;3-2(4,5)1(6)7/h7-11,17-18,25-26H,4-6,12-16H2,1-3H3;(H,6,7).

What are the key properties of N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.65 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).