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

C8H10F9N3O4S2 — CID 87067257

IUPAC1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide
SMILESO=S(=O)(NC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C8H10F9N3O4S2/c9-5(10,6(11,12)19-25(21,22)8(15,16)17)7(13,14)26(23,24)20-3-1-18-2-4-20/h18-19H,1-4H2
InChIKeyDMMKCIHRHAIZFU-UHFFFAOYSA-N
MW447.30 g/mol
LogP0.48
Rot. Bonds6

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

1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide (PubChem CID 87067257) has the molecular formula C8H10F9N3O4S2 and a molecular weight of 447.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide
PubChem CID87067257
Molecular FormulaC8H10F9N3O4S2
Molecular Weight447.30 g/mol
Exact Mass447.00
IUPAC Name1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide
SMILESO=S(=O)(NC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C8H10F9N3O4S2/c9-5(10,6(11,12)19-25(21,22)8(15,16)17)7(13,14)26(23,24)20-3-1-18-2-4-20/h18-19H,1-4H2
InChIKeyDMMKCIHRHAIZFU-UHFFFAOYSA-N
XLogP0.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide (CID 87067257) is 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide is O=S(=O)(NC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide?
The InChIKey is DMMKCIHRHAIZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F9N3O4S2/c9-5(10,6(11,12)19-25(21,22)8(15,16)17)7(13,14)26(23,24)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)methanesulfonamide?
1,1,1-trifluoro-N-(1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropyl)methanesulfonamide has a molecular weight of 447.30 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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)methanesulfonamide is sourced from PubChem (CID 87067257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).