[(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H16N6O7S2 — CID 172686474

IUPAC[(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCn1cnc(S(=O)(=O)N=C(N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)c1
InChIInChI=1S/C11H16N6O7S2/c1-15-5-9(13-6-15)25(19,20)14-10(12)8-3-2-7-4-16(8)11(18)17(7)24-26(21,22)23/h5-8H,2-4H2,1H3,(H2,12,14)(H,21,22,23)/t7-,8+/m1/s1
InChIKeyRANXUFNJJJUVJS-SFYZADRCSA-N
MW408.42 g/mol
LogP-1.53
Rot. Bonds5

About [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172686474) has the molecular formula C11H16N6O7S2 and a molecular weight of 408.42 g/mol. Its IUPAC name is [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172686474
Molecular FormulaC11H16N6O7S2
Molecular Weight408.42 g/mol
Exact Mass408.05
IUPAC Name[(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCn1cnc(S(=O)(=O)N=C(N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)c1
InChIInChI=1S/C11H16N6O7S2/c1-15-5-9(13-6-15)25(19,20)14-10(12)8-3-2-7-4-16(8)11(18)17(7)24-26(21,22)23/h5-8H,2-4H2,1H3,(H2,12,14)(H,21,22,23)/t7-,8+/m1/s1
InChIKeyRANXUFNJJJUVJS-SFYZADRCSA-N
XLogP-1.53
TPSA177.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
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

[(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
[(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)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[(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
[(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'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172856081
[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172861033
[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
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
methyl 2-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylacetate
CID 174229596

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172686474) is [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is Cn1cnc(S(=O)(=O)N=C(N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)c1.
What is the InChIKey of [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is RANXUFNJJJUVJS-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16N6O7S2/c1-15-5-9(13-6-15)25(19,20)14-10(12)8-3-2-7-4-16(8)11(18)17(7)24-26(21,22)23/h5-8H,2-4H2,1H3,(H2,12,14)(H,21,22,23)/t7-,8+/m1/s1.
What are the key properties of [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 408.42 g/mol, XLogP of -1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172686474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).