1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine

C13H20F8N2O6S3 — CID 123151093

IUPAC1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine
SMILESCC(C(C)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C13H20F8N2O6S3/c1-8(9(2)31(26,27)13(19,20)21)30(24,25)10(14)11(15,16)12(17,18)32(28,29)23-6-4-22(3)5-7-23/h8-10H,4-7H2,1-3H3
InChIKeyVXWAMDZODADIHO-UHFFFAOYSA-N
MW548.50 g/mol
LogP1.21
Rot. Bonds8

About 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine

1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine (PubChem CID 123151093) has the molecular formula C13H20F8N2O6S3 and a molecular weight of 548.50 g/mol. Its IUPAC name is 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine
PubChem CID123151093
Molecular FormulaC13H20F8N2O6S3
Molecular Weight548.50 g/mol
Exact Mass548.04
IUPAC Name1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine
SMILESCC(C(C)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C13H20F8N2O6S3/c1-8(9(2)31(26,27)13(19,20)21)30(24,25)10(14)11(15,16)12(17,18)32(28,29)23-6-4-22(3)5-7-23/h8-10H,4-7H2,1-3H3
InChIKeyVXWAMDZODADIHO-UHFFFAOYSA-N
XLogP1.21
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.50
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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4,4-dimethyl-1-(trifluoromethylsulfonyl)-1,4-azasilepane
CID 125492184
sulfuric acid;1,4,7-trimethyl-1,4,7-triazonane
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3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
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CID 139167537
CID 139167537
(2R)-5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-3,3,4,4,5,5-hexafluoropentane-2-sulfinic acid
CID 170389689
4-methylpiperazine-1-sulfonamide
CID 14326005
3-methyl-3-pyrrolidin-1-ylsulfonylbutane-2-sulfonic acid
CID 118052248
2-methyl-3-(4-methylpiperazin-1-yl)sulfonylpropan-1-ol
CID 82129586
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CID 175452379
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
CID 89345835

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine?
The IUPAC name of 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine (CID 123151093) is 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine is CC(C(C)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine?
The InChIKey is VXWAMDZODADIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F8N2O6S3/c1-8(9(2)31(26,27)13(19,20)21)30(24,25)10(14)11(15,16)12(17,18)32(28,29)23-6-4-22(3)5-7-23/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine?
1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine has a molecular weight of 548.50 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine is sourced from PubChem (CID 123151093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).