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

C14H16N4O7S — CID 71724611

IUPAC[(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C14H16N4O7S/c19-12(9-4-2-1-3-5-9)15-16-13(20)11-7-6-10-8-17(11)14(21)18(10)25-26(22,23)24/h1-5,10-11H,6-8H2,(H,15,19)(H,16,20)(H,22,23,24)/t10-,11+/m0/s1
InChIKeyUUEDZUADIJTHCX-WDEREUQCSA-N
MW384.37 g/mol
LogP-0.55
Rot. Bonds4

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

[(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71724611) has the molecular formula C14H16N4O7S and a molecular weight of 384.37 g/mol. Its IUPAC name is [(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID71724611
Molecular FormulaC14H16N4O7S
Molecular Weight384.37 g/mol
Exact Mass384.07
IUPAC Name[(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C14H16N4O7S/c19-12(9-4-2-1-3-5-9)15-16-13(20)11-7-6-10-8-17(11)14(21)18(10)25-26(22,23)24/h1-5,10-11H,6-8H2,(H,15,19)(H,16,20)(H,22,23,24)/t10-,11+/m0/s1
InChIKeyUUEDZUADIJTHCX-WDEREUQCSA-N
XLogP-0.55
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 5-0.55
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 [(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71724611) is [(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)c1ccccc1.
What is the InChIKey of [(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is UUEDZUADIJTHCX-WDEREUQCSA-N. The full InChI is InChI=1S/C14H16N4O7S/c19-12(9-4-2-1-3-5-9)15-16-13(20)11-7-6-10-8-17(11)14(21)18(10)25-26(22,23)24/h1-5,10-11H,6-8H2,(H,15,19)(H,16,20)(H,22,23,24)/t10-,11+/m0/s1.
What are the key properties of [(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 384.37 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-(benzamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71724611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).