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

C10H16F3N5O7S2 — CID 174229901

IUPAC[2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(CC(F)(F)F)S(=O)(=O)N=C(N)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16F3N5O7S2/c1-16(5-10(11,12)13)26(20,21)15-8(14)7-3-2-6-4-17(7)9(19)18(6)25-27(22,23)24/h6-7H,2-5H2,1H3,(H2,14,15)(H,22,23,24)
InChIKeyXHGIQUWRFCIXJF-UHFFFAOYSA-N
MW439.39 g/mol
LogP-0.91
Rot. Bonds6

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

[2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 174229901) has the molecular formula C10H16F3N5O7S2 and a molecular weight of 439.39 g/mol. Its IUPAC name is [2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID174229901
Molecular FormulaC10H16F3N5O7S2
Molecular Weight439.39 g/mol
Exact Mass439.04
IUPAC Name[2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(CC(F)(F)F)S(=O)(=O)N=C(N)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16F3N5O7S2/c1-16(5-10(11,12)13)26(20,21)15-8(14)7-3-2-6-4-17(7)9(19)18(6)25-27(22,23)24/h6-7H,2-5H2,1H3,(H2,14,15)(H,22,23,24)
InChIKeyXHGIQUWRFCIXJF-UHFFFAOYSA-N
XLogP-0.91
TPSA162.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 5-0.91
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)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348798
[(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519353
[(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)-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 [2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 174229901) is [2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN(CC(F)(F)F)S(=O)(=O)N=C(N)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XHGIQUWRFCIXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5O7S2/c1-16(5-10(11,12)13)26(20,21)15-8(14)7-3-2-6-4-17(7)9(19)18(6)25-27(22,23)24/h6-7H,2-5H2,1H3,(H2,14,15)(H,22,23,24).
What are the key properties of [2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 439.39 g/mol, XLogP of -0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 174229901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).