N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C27H28F4N4O5S — CID 146059528

About N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059528) has the molecular formula C27H28F4N4O5S and a molecular weight of 596.60 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146059528
• Molecular Formula: C27H28F4N4O5S
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.17
• IUPAC Name: N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27FN4O3S.C2HF3O2/c1-18-4-2-7-22(14-18)34(32,33)29-23-16-20(8-9-24(23)30-12-10-27-11-13-30)25(31)28-17-19-5-3-6-21(26)15-19;3-2(4,5)1(6)7/h2-9,14-16,27,29H,10-13,17H2,1H3,(H,28,31);(H,6,7)
• InChIKey: VLNQHAFIRPRKIW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059528) is N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccc(F)c3)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is VLNQHAFIRPRKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S.C2HF3O2/c1-18-4-2-7-22(14-18)34(32,33)29-23-16-20(8-9-24(23)30-12-10-27-11-13-30)25(31)28-17-19-5-3-6-21(26)15-19;3-2(4,5)1(6)7/h2-9,14-16,27,29H,10-13,17H2,1H3,(H,28,31);(H,6,7).

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

N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).