[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H15N5O7S2 — CID 171441211

IUPAC[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1ccccn1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H15N5O7S2/c13-11(15-25(19,20)10-3-1-2-6-14-10)9-5-4-8-7-16(9)12(18)17(8)24-26(21,22)23/h1-3,6,8-9H,4-5,7H2,(H2,13,15)(H,21,22,23)/t8-,9?/m1/s1
InChIKeyPEKGHZXLXSWQEU-VEDVMXKPSA-N
MW405.41 g/mol
LogP-0.87
Rot. Bonds5

About [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 171441211) has the molecular formula C12H15N5O7S2 and a molecular weight of 405.41 g/mol. Its IUPAC name is [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID171441211
Molecular FormulaC12H15N5O7S2
Molecular Weight405.41 g/mol
Exact Mass405.04
IUPAC Name[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1ccccn1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H15N5O7S2/c13-11(15-25(19,20)10-3-1-2-6-14-10)9-5-4-8-7-16(9)12(18)17(8)24-26(21,22)23/h1-3,6,8-9H,4-5,7H2,(H2,13,15)(H,21,22,23)/t8-,9?/m1/s1
InChIKeyPEKGHZXLXSWQEU-VEDVMXKPSA-N
XLogP-0.87
TPSA172.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 5-0.87
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'}

Analyze [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-7-oxo-2-[(Z)-N'-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441299
(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

Frequently Asked Questions

What is the IUPAC name of [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 171441211) is [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\S(=O)(=O)c1ccccn1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PEKGHZXLXSWQEU-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H15N5O7S2/c13-11(15-25(19,20)10-3-1-2-6-14-10)9-5-4-8-7-16(9)12(18)17(8)24-26(21,22)23/h1-3,6,8-9H,4-5,7H2,(H2,13,15)(H,21,22,23)/t8-,9?/m1/s1.
What are the key properties of [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 405.41 g/mol, XLogP of -0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 171441211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).