[(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H14FN5O7S2 — CID 171441263

About [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 171441263) has the molecular formula C12H14FN5O7S2 and a molecular weight of 423.40 g/mol. Its IUPAC name is [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 171441263
• Molecular Formula: C12H14FN5O7S2
• Molecular Weight: 423.40 g/mol
• Exact Mass: 423.03
• IUPAC Name: [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: N/C(=N\S(=O)(=O)c1ccc(F)nc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C12H14FN5O7S2/c13-10-4-2-8(5-15-10)26(20,21)16-11(14)9-3-1-7-6-17(9)12(19)18(7)25-27(22,23)24/h2,4-5,7,9H,1,3,6H2,(H2,14,16)(H,22,23,24)/t7-,9+/m1/s1
• InChIKey: JCEULDCYPIQIHS-APPZFPTMSA-N
• XLogP: -0.73
• TPSA: 172.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.40
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 171441263) is [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\S(=O)(=O)c1ccc(F)nc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is JCEULDCYPIQIHS-APPZFPTMSA-N. The full InChI is InChI=1S/C12H14FN5O7S2/c13-10-4-2-8(5-15-10)26(20,21)16-11(14)9-3-1-7-6-17(9)12(19)18(7)25-27(22,23)24/h2,4-5,7,9H,1,3,6H2,(H2,14,16)(H,22,23,24)/t7-,9+/m1/s1.

What are the key properties of [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 423.40 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[(Z)-N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 171441263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).