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

C13H14F3N5O7S2 — CID 171441299

IUPAC[(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)nc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H14F3N5O7S2/c14-13(15,16)10-4-2-8(5-18-10)29(23,24)19-11(17)9-3-1-7-6-20(9)12(22)21(7)28-30(25,26)27/h2,4-5,7,9H,1,3,6H2,(H2,17,19)(H,25,26,27)/t7-,9+/m1/s1
InChIKeyLTIWFVJFXSJPJY-APPZFPTMSA-N
MW473.41 g/mol
LogP0.15
Rot. Bonds5

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

[(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 171441299) has the molecular formula C13H14F3N5O7S2 and a molecular weight of 473.41 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID171441299
Molecular FormulaC13H14F3N5O7S2
Molecular Weight473.41 g/mol
Exact Mass473.03
IUPAC Name[(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)nc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H14F3N5O7S2/c14-13(15,16)10-4-2-8(5-18-10)29(23,24)19-11(17)9-3-1-7-6-20(9)12(22)21(7)28-30(25,26)27/h2,4-5,7,9H,1,3,6H2,(H2,17,19)(H,25,26,27)/t7-,9+/m1/s1
InChIKeyLTIWFVJFXSJPJY-APPZFPTMSA-N
XLogP0.15
TPSA172.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432360
(2S,5R)-6-hydroxy-7-oxo-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432378
[(2S,5R)-7-oxo-2-[(Z)-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441194
[(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
[(5R)-2-[(Z)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441252
[(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
(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172700182
[(2S,5R)-7-oxo-2-[N'-[[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172710525
[(2S,5R)-7-oxo-2-[N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172719532
[(2S,5R)-2-[N'-[(6-fluoro-3-pyridinyl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172741003
[(2S,5R)-7-oxo-2-[N'-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172761574
(2S,5R)-6-hydroxy-7-oxo-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172768394

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 171441299) is [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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)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-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is LTIWFVJFXSJPJY-APPZFPTMSA-N. The full InChI is InChI=1S/C13H14F3N5O7S2/c14-13(15,16)10-4-2-8(5-18-10)29(23,24)19-11(17)9-3-1-7-6-20(9)12(22)21(7)28-30(25,26)27/h2,4-5,7,9H,1,3,6H2,(H2,17,19)(H,25,26,27)/t7-,9+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[(Z)-N'-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 473.41 g/mol, XLogP of 0.15, 5 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-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 171441299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).