N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide

C23H26F3N5O3S2 — CID 118886372

About N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide (PubChem CID 118886372) has the molecular formula C23H26F3N5O3S2 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide
• PubChem CID: 118886372
• Molecular Formula: C23H26F3N5O3S2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C23H26F3N5O3S2/c1-15(2)36(33,34)29-17-5-3-16(4-6-17)11-20(32)30-7-9-31(10-8-30)21-19-12-18(13-23(24,25)26)35-22(19)28-14-27-21/h3-6,12,14-15,29H,7-11,13H2,1-2H3
• InChIKey: DPQBGJALGHPBDM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide?

The IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide (CID 118886372) is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide?

The canonical SMILES for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide?

The InChIKey is DPQBGJALGHPBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S2/c1-15(2)36(33,34)29-17-5-3-16(4-6-17)11-20(32)30-7-9-31(10-8-30)21-19-12-18(13-23(24,25)26)35-22(19)28-14-27-21/h3-6,12,14-15,29H,7-11,13H2,1-2H3.

What are the key properties of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide?

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide has a molecular weight of 541.62 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 118886372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).