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

C14H14F5N5O7S2 — CID 171441198

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

[(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 171441198) has the molecular formula C14H14F5N5O7S2 and a molecular weight of 523.42 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 171441198
• Molecular Formula: C14H14F5N5O7S2
• Molecular Weight: 523.42 g/mol
• Exact Mass: 523.03
• IUPAC Name: [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: N/C(=N\S(=O)(=O)c1ccc(C(F)(F)C(F)(F)F)nc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C14H14F5N5O7S2/c15-13(16,14(17,18)19)10-4-2-8(5-21-10)32(26,27)22-11(20)9-3-1-7-6-23(9)12(25)24(7)31-33(28,29)30/h2,4-5,7,9H,1,3,6H2,(H2,20,22)(H,28,29,30)/t7-,9+/m1/s1
• InChIKey: FELYZEUEUUMNDH-APPZFPTMSA-N
• XLogP: 0.78
• TPSA: 172.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 171441198) is [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

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

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

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

The InChIKey is FELYZEUEUUMNDH-APPZFPTMSA-N. The full InChI is InChI=1S/C14H14F5N5O7S2/c15-13(16,14(17,18)19)10-4-2-8(5-21-10)32(26,27)22-11(20)9-3-1-7-6-23(9)12(25)24(7)31-33(28,29)30/h2,4-5,7,9H,1,3,6H2,(H2,20,22)(H,28,29,30)/t7-,9+/m1/s1.

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

[(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 523.42 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 171441198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).