N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C21H26F3N3O5S2 — CID 146071274

About N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146071274) has the molecular formula C21H26F3N3O5S2 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146071274
• Molecular Formula: C21H26F3N3O5S2
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.13
• IUPAC Name: N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2cccs2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3O3S2.C2HF3O2/c1-16-4-6-17(7-5-16)15-22(27(24,25)19-3-2-14-26-19)11-8-18(23)21-12-9-20-10-13-21;3-2(4,5)1(6)7/h2-7,14,20H,8-13,15H2,1H3;(H,6,7)
• InChIKey: MTLBSGQMYSJLJI-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 146071274) is N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN(CCC(=O)N2CCNCC2)S(=O)(=O)c2cccs2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is MTLBSGQMYSJLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2.C2HF3O2/c1-16-4-6-17(7-5-16)15-22(27(24,25)19-3-2-14-26-19)11-8-18(23)21-12-9-20-10-13-21;3-2(4,5)1(6)7/h2-7,14,20H,8-13,15H2,1H3;(H,6,7).

What are the key properties of N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.58 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).