2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

C9H16F3N3O3S — CID 31872713

IUPAC2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCS(=O)(=O)N1CCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O3S/c1-19(17,18)15-4-2-14(3-5-15)6-8(16)13-7-9(10,11)12/h2-7H2,1H3,(H,13,16)
InChIKeyDMLDXYKLCXSFSP-UHFFFAOYSA-N
MW303.31 g/mol
LogP-0.76
Rot. Bonds4

About 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 31872713) has the molecular formula C9H16F3N3O3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID31872713
Molecular FormulaC9H16F3N3O3S
Molecular Weight303.31 g/mol
Exact Mass303.09
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCS(=O)(=O)N1CCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O3S/c1-19(17,18)15-4-2-14(3-5-15)6-8(16)13-7-9(10,11)12/h2-7H2,1H3,(H,13,16)
InChIKeyDMLDXYKLCXSFSP-UHFFFAOYSA-N
XLogP-0.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 31872713) is 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is CS(=O)(=O)N1CCN(CC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DMLDXYKLCXSFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3S/c1-19(17,18)15-4-2-14(3-5-15)6-8(16)13-7-9(10,11)12/h2-7H2,1H3,(H,13,16).
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 303.31 g/mol, XLogP of -0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 31872713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).