methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate

C13H21F6N3O8S3 — CID 118029355

IUPACmethyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate
SMILESCOC(=O)CN1C(C)CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)CC1C
InChIInChI=1S/C13H21F6N3O8S3/c1-8-5-21(6-9(2)22(8)7-10(23)30-3)33(28,29)13(18,19)11(14,15)12(16,17)32(26,27)20-31(4,24)25/h8-9,20H,5-7H2,1-4H3
InChIKeyAVFGBBYOALEIRD-UHFFFAOYSA-N
MW557.51 g/mol
LogP-0.42
Rot. Bonds9

About methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate

methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate (PubChem CID 118029355) has the molecular formula C13H21F6N3O8S3 and a molecular weight of 557.51 g/mol. Its IUPAC name is methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate
PubChem CID118029355
Molecular FormulaC13H21F6N3O8S3
Molecular Weight557.51 g/mol
Exact Mass557.04
IUPAC Namemethyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate
SMILESCOC(=O)CN1C(C)CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)CC1C
InChIInChI=1S/C13H21F6N3O8S3/c1-8-5-21(6-9(2)22(8)7-10(23)30-3)33(28,29)13(18,19)11(14,15)12(16,17)32(26,27)20-31(4,24)25/h8-9,20H,5-7H2,1-4H3
InChIKeyAVFGBBYOALEIRD-UHFFFAOYSA-N
XLogP-0.42
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate (CID 118029355) is methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate is COC(=O)CN1C(C)CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O)CC1C.
What is the InChIKey of methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate?
The InChIKey is AVFGBBYOALEIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F6N3O8S3/c1-8-5-21(6-9(2)22(8)7-10(23)30-3)33(28,29)13(18,19)11(14,15)12(16,17)32(26,27)20-31(4,24)25/h8-9,20H,5-7H2,1-4H3.
What are the key properties of methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate?
methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate has a molecular weight of 557.51 g/mol, XLogP of -0.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyl-2,6-dimethylpiperazin-1-yl]acetate is sourced from PubChem (CID 118029355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).