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

C8H13FN4O7S2 — CID 174229791

IUPAC[2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)CF)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H13FN4O7S2/c9-4-21(15,16)11-7(10)6-2-1-5-3-12(6)8(14)13(5)20-22(17,18)19/h5-6H,1-4H2,(H2,10,11)(H,17,18,19)
InChIKeyZOOQOKGJKMZRHS-UHFFFAOYSA-N
MW360.35 g/mol
LogP-1.40
Rot. Bonds5

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

[2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 174229791) has the molecular formula C8H13FN4O7S2 and a molecular weight of 360.35 g/mol. Its IUPAC name is [2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID174229791
Molecular FormulaC8H13FN4O7S2
Molecular Weight360.35 g/mol
Exact Mass360.02
IUPAC Name[2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)CF)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H13FN4O7S2/c9-4-21(15,16)11-7(10)6-2-1-5-3-12(6)8(14)13(5)20-22(17,18)19/h5-6H,1-4H2,(H2,10,11)(H,17,18,19)
InChIKeyZOOQOKGJKMZRHS-UHFFFAOYSA-N
XLogP-1.40
TPSA159.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 5-1.40
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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Frequently Asked Questions

What is the IUPAC name of [2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 174229791) is [2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=NS(=O)(=O)CF)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZOOQOKGJKMZRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O7S2/c9-4-21(15,16)11-7(10)6-2-1-5-3-12(6)8(14)13(5)20-22(17,18)19/h5-6H,1-4H2,(H2,10,11)(H,17,18,19).
What are the key properties of [2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 360.35 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 174229791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).