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

C13H16N4O6S — CID 78427804

IUPAC[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H16N4O6S/c18-12(15-14-9-4-2-1-3-5-9)11-7-6-10-8-16(11)13(19)17(10)23-24(20,21)22/h1-5,10-11,14H,6-8H2,(H,15,18)(H,20,21,22)/t10-,11+/m1/s1
InChIKeyJQEJQDKVXZJBNE-MNOVXSKESA-N
MW356.36 g/mol
LogP0.13
Rot. Bonds5

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

[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78427804) has the molecular formula C13H16N4O6S and a molecular weight of 356.36 g/mol. Its IUPAC name is [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78427804
Molecular FormulaC13H16N4O6S
Molecular Weight356.36 g/mol
Exact Mass356.08
IUPAC Name[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H16N4O6S/c18-12(15-14-9-4-2-1-3-5-9)11-7-6-10-8-16(11)13(19)17(10)23-24(20,21)22/h1-5,10-11,14H,6-8H2,(H,15,18)(H,20,21,22)/t10-,11+/m1/s1
InChIKeyJQEJQDKVXZJBNE-MNOVXSKESA-N
XLogP0.13
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78427804) is [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NNc1ccccc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is JQEJQDKVXZJBNE-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16N4O6S/c18-12(15-14-9-4-2-1-3-5-9)11-7-6-10-8-16(11)13(19)17(10)23-24(20,21)22/h1-5,10-11,14H,6-8H2,(H,15,18)(H,20,21,22)/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 356.36 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78427804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).