1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide

C12H17F6N3O8S3 — CID 88916749

IUPAC1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1
InChIInChI=1S/C12H17F6N3O8S3/c1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22/h8,19H,2-7H2,1H3
InChIKeyZZYRFFUPOWFJKB-UHFFFAOYSA-N
MW541.47 g/mol
LogP-1.05
Rot. Bonds8

About 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide (PubChem CID 88916749) has the molecular formula C12H17F6N3O8S3 and a molecular weight of 541.47 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide
PubChem CID88916749
Molecular FormulaC12H17F6N3O8S3
Molecular Weight541.47 g/mol
Exact Mass541.01
IUPAC Name1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1
InChIInChI=1S/C12H17F6N3O8S3/c1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22/h8,19H,2-7H2,1H3
InChIKeyZZYRFFUPOWFJKB-UHFFFAOYSA-N
XLogP-1.05
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 5-1.05
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 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide (CID 88916749) is 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide is CS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide?
The InChIKey is ZZYRFFUPOWFJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6N3O8S3/c1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22/h8,19H,2-7H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide has a molecular weight of 541.47 g/mol, XLogP of -1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonamide is sourced from PubChem (CID 88916749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).