1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide

C8H10F9N3O5S3 — CID 123265765

IUPAC1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide
SMILESO=S(NS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C8H10F9N3O5S3/c9-5(10,6(11,12)26(21)19-27(22,23)8(15,16)17)7(13,14)28(24,25)20-3-1-18-2-4-20/h18-19H,1-4H2
InChIKeyCWMJNPAMWIGQOG-UHFFFAOYSA-N
MW495.37 g/mol
LogP0.15
Rot. Bonds7

About 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide

1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide (PubChem CID 123265765) has the molecular formula C8H10F9N3O5S3 and a molecular weight of 495.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide
PubChem CID123265765
Molecular FormulaC8H10F9N3O5S3
Molecular Weight495.37 g/mol
Exact Mass494.96
IUPAC Name1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide
SMILESO=S(NS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C8H10F9N3O5S3/c9-5(10,6(11,12)26(21)19-27(22,23)8(15,16)17)7(13,14)28(24,25)20-3-1-18-2-4-20/h18-19H,1-4H2
InChIKeyCWMJNPAMWIGQOG-UHFFFAOYSA-N
XLogP0.15
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide (CID 123265765) is 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide is O=S(NS(=O)(=O)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.
What is the InChIKey of 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide?
The InChIKey is CWMJNPAMWIGQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F9N3O5S3/c9-5(10,6(11,12)26(21)19-27(22,23)8(15,16)17)7(13,14)28(24,25)20-3-1-18-2-4-20/h18-19H,1-4H2.
What are the key properties of 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide?
1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide has a molecular weight of 495.37 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)sulfinylmethanesulfonamide is sourced from PubChem (CID 123265765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).