5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C21H32ClF3N4O5S2 — CID 146056750

About 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056750) has the molecular formula C21H32ClF3N4O5S2 and a molecular weight of 577.09 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146056750
• Molecular Formula: C21H32ClF3N4O5S2
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.15
• IUPAC Name: 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CC1CCCCN1CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31ClN4O3S2.C2HF3O2/c1-16-4-2-3-10-22(16)14-15-24(29(26,27)19-6-5-17(20)28-19)11-7-18(25)23-12-8-21-9-13-23;3-2(4,5)1(6)7/h5-6,16,21H,2-4,7-15H2,1H3;(H,6,7)
• InChIKey: WILTXBQXKNBYIL-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 146056750) is 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CC1CCCCN1CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is WILTXBQXKNBYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O3S2.C2HF3O2/c1-16-4-2-3-10-22(16)14-15-24(29(26,27)19-6-5-17(20)28-19)11-7-18(25)23-12-8-21-9-13-23;3-2(4,5)1(6)7/h5-6,16,21H,2-4,7-15H2,1H3;(H,6,7).

What are the key properties of 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.09 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).