methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate

C9H15N5O9S2 — CID 174229800

IUPACmethyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N=C(N)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H15N5O9S2/c1-22-8(15)12-24(17,18)11-7(10)6-3-2-5-4-13(6)9(16)14(5)23-25(19,20)21/h5-6H,2-4H2,1H3,(H2,10,11)(H,12,15)(H,19,20,21)
InChIKeyAOEHHMYBARTDJV-UHFFFAOYSA-N
MW401.38 g/mol
LogP-2.05
Rot. Bonds5

About methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate

methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate (PubChem CID 174229800) has the molecular formula C9H15N5O9S2 and a molecular weight of 401.38 g/mol. Its IUPAC name is methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate
PubChem CID174229800
Molecular FormulaC9H15N5O9S2
Molecular Weight401.38 g/mol
Exact Mass401.03
IUPAC Namemethyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)N=C(N)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H15N5O9S2/c1-22-8(15)12-24(17,18)11-7(10)6-3-2-5-4-13(6)9(16)14(5)23-25(19,20)21/h5-6H,2-4H2,1H3,(H2,10,11)(H,12,15)(H,19,20,21)
InChIKeyAOEHHMYBARTDJV-UHFFFAOYSA-N
XLogP-2.05
TPSA198.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
methyl 2-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylacetate
CID 174229596
[(2S,5R)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
[2-[N'-[2-(carbamoylamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146579
[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172856081
[(2S,5R)-2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172773303
[2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229701
[(2S,5R)-2-[N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172849366
[(2S,5R)-2-[(Z)-N'-[(3S)-1-acetylpyrrolidin-3-yl]sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441268
[2-[N'-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146551
[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229725

Frequently Asked Questions

What is the IUPAC name of methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate?
The IUPAC name of methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate (CID 174229800) is methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate.
What is the SMILES notation for methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate?
The canonical SMILES for methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate is COC(=O)NS(=O)(=O)N=C(N)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate?
The InChIKey is AOEHHMYBARTDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O9S2/c1-22-8(15)12-24(17,18)11-7(10)6-3-2-5-4-13(6)9(16)14(5)23-25(19,20)21/h5-6H,2-4H2,1H3,(H2,10,11)(H,12,15)(H,19,20,21).
What are the key properties of methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate?
methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate has a molecular weight of 401.38 g/mol, XLogP of -2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate is sourced from PubChem (CID 174229800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).