[7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C8H11F3N4O7S2 — CID 174229782

IUPAC[7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)C(F)(F)F)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H11F3N4O7S2/c9-8(10,11)23(17,18)13-6(12)5-2-1-4-3-14(5)7(16)15(4)22-24(19,20)21/h4-5H,1-3H2,(H2,12,13)(H,19,20,21)
InChIKeyDXFAUIOVPKLDCD-UHFFFAOYSA-N
MW396.33 g/mol
LogP-0.80
Rot. Bonds4

About [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 174229782) has the molecular formula C8H11F3N4O7S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID174229782
Molecular FormulaC8H11F3N4O7S2
Molecular Weight396.33 g/mol
Exact Mass396.00
IUPAC Name[7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)C(F)(F)F)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H11F3N4O7S2/c9-8(10,11)23(17,18)13-6(12)5-2-1-4-3-14(5)7(16)15(4)22-24(19,20)21/h4-5H,1-3H2,(H2,12,13)(H,19,20,21)
InChIKeyDXFAUIOVPKLDCD-UHFFFAOYSA-N
XLogP-0.80
TPSA159.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium [(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432316
[(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432317
(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432330
(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432366
[(2S,5R)-2-[(Z)-N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441200
[(2S,5R)-2-[(Z)-N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441207
[(2S,5R)-7-oxo-2-[(Z)-N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441261
[(2S,5R)-2-[(Z)-N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441280
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172759860
[(2S,5R)-2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172773303
[(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172798790

Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 174229782) is [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=NS(=O)(=O)C(F)(F)F)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is DXFAUIOVPKLDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O7S2/c9-8(10,11)23(17,18)13-6(12)5-2-1-4-3-14(5)7(16)15(4)22-24(19,20)21/h4-5H,1-3H2,(H2,12,13)(H,19,20,21).
What are the key properties of [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 396.33 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 174229782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).