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

C12H15N5O7S2 — CID 171441251

IUPAC[(2S,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)[C@@H]1CC[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-BDAKNGLRSA-N
MW405.41 g/mol
LogP-0.87
Rot. Bonds5

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

[(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 171441251) has the molecular formula C12H15N5O7S2 and a molecular weight of 405.41 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID171441251
Molecular FormulaC12H15N5O7S2
Molecular Weight405.41 g/mol
Exact Mass405.04
IUPAC Name[(2S,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)[C@@H]1CC[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-BDAKNGLRSA-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'}

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Related Compounds

[(5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441211
[(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-[N'-(1-methylimidazol-4-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172686474
[(2S,5R)-2-[N'-(furan-2-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172861033
[(2S,5R)-2-[(Z)-N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441220
[2-[N'-[(2-amino-1,3-thiazol-4-yl)sulfonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229591
[(2S,5R)-7-oxo-2-[N'-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166061173
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[(2S,5R)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229725
[(2S,5R)-2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172792903
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 171441251) is [(2S,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 [(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,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)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PEKGHZXLXSWQEU-BDAKNGLRSA-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 [(2S,5R)-7-oxo-2-[(Z)-N'-pyridin-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,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 [(2S,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 171441251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).