[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H14N4O8S2 — CID 172861033

IUPAC[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)c1ccco1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H14N4O8S2/c12-10(13-24(17,18)9-2-1-5-22-9)8-4-3-7-6-14(8)11(16)15(7)23-25(19,20)21/h1-2,5,7-8H,3-4,6H2,(H2,12,13)(H,19,20,21)/t7-,8+/m1/s1
InChIKeyZIWZHUZVASQUBW-SFYZADRCSA-N
MW394.39 g/mol
LogP-0.67
Rot. Bonds5

About [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172861033) has the molecular formula C11H14N4O8S2 and a molecular weight of 394.39 g/mol. Its IUPAC name is [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172861033
Molecular FormulaC11H14N4O8S2
Molecular Weight394.39 g/mol
Exact Mass394.03
IUPAC Name[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=NS(=O)(=O)c1ccco1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H14N4O8S2/c12-10(13-24(17,18)9-2-1-5-22-9)8-4-3-7-6-14(8)11(16)15(7)23-25(19,20)21/h1-2,5,7-8H,3-4,6H2,(H2,12,13)(H,19,20,21)/t7-,8+/m1/s1
InChIKeyZIWZHUZVASQUBW-SFYZADRCSA-N
XLogP-0.67
TPSA172.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441211
[(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441251
[(2S,5R)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
[(2S,5R)-2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172773303
[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229725
[(2S,5R)-2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172792903
[(5R)-2-[(Z)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441252
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172856081
[2-[N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229591
[(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441220

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172861033) is [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=NS(=O)(=O)c1ccco1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZIWZHUZVASQUBW-SFYZADRCSA-N. The full InChI is InChI=1S/C11H14N4O8S2/c12-10(13-24(17,18)9-2-1-5-22-9)8-4-3-7-6-14(8)11(16)15(7)23-25(19,20)21/h1-2,5,7-8H,3-4,6H2,(H2,12,13)(H,19,20,21)/t7-,8+/m1/s1.
What are the key properties of [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 394.39 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172861033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).