2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

C12H22F3N3O3S — CID 120810715

IUPAC2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCCCS(=O)(=O)CC(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H22F3N3O3S/c1-2-7-22(20,21)9-11(19)17-8-10(12(13,14)15)18-5-3-16-4-6-18/h10,16H,2-9H2,1H3,(H,17,19)
InChIKeyQOCOZMPHSRESPX-UHFFFAOYSA-N
MW345.39 g/mol
LogP-0.24
Rot. Bonds7

About 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120810715) has the molecular formula C12H22F3N3O3S and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120810715
Molecular FormulaC12H22F3N3O3S
Molecular Weight345.39 g/mol
Exact Mass345.13
IUPAC Name2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCCCS(=O)(=O)CC(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H22F3N3O3S/c1-2-7-22(20,21)9-11(19)17-8-10(12(13,14)15)18-5-3-16-4-6-18/h10,16H,2-9H2,1H3,(H,17,19)
InChIKeyQOCOZMPHSRESPX-UHFFFAOYSA-N
XLogP-0.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120810715) is 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is CCCS(=O)(=O)CC(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is QOCOZMPHSRESPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O3S/c1-2-7-22(20,21)9-11(19)17-8-10(12(13,14)15)18-5-3-16-4-6-18/h10,16H,2-9H2,1H3,(H,17,19).
What are the key properties of 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 345.39 g/mol, XLogP of -0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120810715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).