N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C23H27ClF4N4O5S — CID 163337370

About N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 163337370) has the molecular formula C23H27ClF4N4O5S and a molecular weight of 583.00 g/mol. Its IUPAC name is N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 163337370
• Molecular Formula: C23H27ClF4N4O5S
• Molecular Weight: 583.00 g/mol
• Exact Mass: 582.13
• IUPAC Name: N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26ClFN4O3S.C2HF3O2/c1-3-14(2)25-21(28)17-12-15(4-7-20(17)27-10-8-24-9-11-27)26-31(29,30)16-5-6-19(23)18(22)13-16;3-2(4,5)1(6)7/h4-7,12-14,24,26H,3,8-11H2,1-2H3,(H,25,28);(H,6,7)
• InChIKey: QUYNBGKDFHVXBS-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.00
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
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 N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 163337370) is N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCC(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1N1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is QUYNBGKDFHVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O3S.C2HF3O2/c1-3-14(2)25-21(28)17-12-15(4-7-20(17)27-10-8-24-9-11-27)26-31(29,30)16-5-6-19(23)18(22)13-16;3-2(4,5)1(6)7/h4-7,12-14,24,26H,3,8-11H2,1-2H3,(H,25,28);(H,6,7).

What are the key properties of N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.00 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163337370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).