3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide

C12H18F5N3O6S3 — CID 88870089

IUPAC3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide
SMILESO=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)CCS(=O)(=O)NSC(F)(F)F)CC1
InChIInChI=1S/C12H18F5N3O6S3/c13-11(14,2-8-28(22,23)18-27-12(15,16)17)29(24,25)20-5-3-19(4-6-20)9-1-7-26-10(9)21/h9,18H,1-8H2
InChIKeyNXFBEEBPEPVFJO-UHFFFAOYSA-N
MW491.48 g/mol
LogP0.32
Rot. Bonds8

About 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide

3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide (PubChem CID 88870089) has the molecular formula C12H18F5N3O6S3 and a molecular weight of 491.48 g/mol. Its IUPAC name is 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide
PubChem CID88870089
Molecular FormulaC12H18F5N3O6S3
Molecular Weight491.48 g/mol
Exact Mass491.03
IUPAC Name3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide
SMILESO=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)CCS(=O)(=O)NSC(F)(F)F)CC1
InChIInChI=1S/C12H18F5N3O6S3/c13-11(14,2-8-28(22,23)18-27-12(15,16)17)29(24,25)20-5-3-19(4-6-20)9-1-7-26-10(9)21/h9,18H,1-8H2
InChIKeyNXFBEEBPEPVFJO-UHFFFAOYSA-N
XLogP0.32
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide?
The IUPAC name of 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide (CID 88870089) is 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide.
What is the SMILES notation for 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide?
The canonical SMILES for 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide is O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)CCS(=O)(=O)NSC(F)(F)F)CC1.
What is the InChIKey of 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide?
The InChIKey is NXFBEEBPEPVFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5N3O6S3/c13-11(14,2-8-28(22,23)18-27-12(15,16)17)29(24,25)20-5-3-19(4-6-20)9-1-7-26-10(9)21/h9,18H,1-8H2.
What are the key properties of 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide?
3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide has a molecular weight of 491.48 g/mol, XLogP of 0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonyl-N-(trifluoromethylsulfanyl)propane-1-sulfonamide is sourced from PubChem (CID 88870089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).