[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C7H9N3O9S2-2 — CID 140618621

IUPAC[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C(NS(=O)(=O)[O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C7H11N3O9S2/c11-6(8-20(13,14)15)5-2-1-4-3-9(5)7(12)10(4)19-21(16,17)18/h4-5H,1-3H2,(H,8,11)(H,13,14,15)(H,16,17,18)/p-2/t4-,5+/m1/s1
InChIKeyWTZLNHVVDXYBIK-UHNVWZDZSA-L
MW343.30 g/mol
LogP-2.78
Rot. Bonds4

About [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 140618621) has the molecular formula C7H9N3O9S2-2 and a molecular weight of 343.30 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID140618621
Molecular FormulaC7H9N3O9S2-2
Molecular Weight343.30 g/mol
Exact Mass342.98
IUPAC Name[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C(NS(=O)(=O)[O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C7H11N3O9S2/c11-6(8-20(13,14)15)5-2-1-4-3-9(5)7(12)10(4)19-21(16,17)18/h4-5H,1-3H2,(H,8,11)(H,13,14,15)(H,16,17,18)/p-2/t4-,5+/m1/s1
InChIKeyWTZLNHVVDXYBIK-UHNVWZDZSA-L
XLogP-2.78
TPSA176.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 5-2.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate with MolForge

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Related Compounds

disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759
sodium [(2R,5R)-2-[[(2-cyano-2-methylpropanoyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 172777577
sodium [(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061138
sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 73386860
sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140874764
sodium [(2S,5R)-7-oxo-2-[[2-oxo-3-(triazol-2-yl)propyl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 147552108
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
[(2R,5S)-2-(cyclobutyloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71724821
[(2S,5R)-7-oxo-2-(1,3-thiazol-2-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 58530142
[(2S)-2-[(2,2-dimethylpropanoylamino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228549
[(2R,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86694032

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 140618621) is [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C(NS(=O)(=O)[O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].
What is the InChIKey of [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is WTZLNHVVDXYBIK-UHNVWZDZSA-L. The full InChI is InChI=1S/C7H11N3O9S2/c11-6(8-20(13,14)15)5-2-1-4-3-9(5)7(12)10(4)19-21(16,17)18/h4-5H,1-3H2,(H,8,11)(H,13,14,15)(H,16,17,18)/p-2/t4-,5+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
[(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 343.30 g/mol, XLogP of -2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-(sulfonatocarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 140618621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).