1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C12H16F7N3O6S3 — CID 170046479

IUPAC1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=C1OCCC1N1CCN(SCC(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F7N3O6S3/c13-10(14,11(15,16)30(24,25)20-31(26,27)12(17,18)19)7-29-22-4-2-21(3-5-22)8-1-6-28-9(8)23/h8,20H,1-7H2
InChIKeyQLJRDGZJHWRYEA-UHFFFAOYSA-N
MW527.46 g/mol
LogP0.56
Rot. Bonds8

About 1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 170046479) has the molecular formula C12H16F7N3O6S3 and a molecular weight of 527.46 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID170046479
Molecular FormulaC12H16F7N3O6S3
Molecular Weight527.46 g/mol
Exact Mass527.01
IUPAC Name1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESO=C1OCCC1N1CCN(SCC(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F7N3O6S3/c13-10(14,11(15,16)30(24,25)20-31(26,27)12(17,18)19)7-29-22-4-2-21(3-5-22)8-1-6-28-9(8)23/h8,20H,1-7H2
InChIKeyQLJRDGZJHWRYEA-UHFFFAOYSA-N
XLogP0.56
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 170046479) is 1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is O=C1OCCC1N1CCN(SCC(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is QLJRDGZJHWRYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7N3O6S3/c13-10(14,11(15,16)30(24,25)20-31(26,27)12(17,18)19)7-29-22-4-2-21(3-5-22)8-1-6-28-9(8)23/h8,20H,1-7H2.
What are the key properties of 1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,1,2,2-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 527.46 g/mol, XLogP of 0.56, 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-tetrafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfanyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 170046479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).