(2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C12H15N5O4S — CID 167432322

IUPAC(2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H15N5O4S/c13-11(15-22(20,21)10-3-1-2-6-14-10)9-5-4-8-7-16(9)12(18)17(8)19/h1-3,6,8-9,19H,4-5,7H2,(H2,13,15)/t8-,9+/m1/s1
InChIKeyZUAZOZMSLQNLBG-BDAKNGLRSA-N
MW325.35 g/mol
LogP-0.21
Rot. Bonds3

About (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432322) has the molecular formula C12H15N5O4S and a molecular weight of 325.35 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432322
Molecular FormulaC12H15N5O4S
Molecular Weight325.35 g/mol
Exact Mass325.08
IUPAC Name(2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H15N5O4S/c13-11(15-22(20,21)10-3-1-2-6-14-10)9-5-4-8-7-16(9)12(18)17(8)19/h1-3,6,8-9,19H,4-5,7H2,(H2,13,15)/t8-,9+/m1/s1
InChIKeyZUAZOZMSLQNLBG-BDAKNGLRSA-N
XLogP-0.21
TPSA129.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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)-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 (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432322) is (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is N/C(=N\S(=O)(=O)c1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is ZUAZOZMSLQNLBG-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H15N5O4S/c13-11(15-22(20,21)10-3-1-2-6-14-10)9-5-4-8-7-16(9)12(18)17(8)19/h1-3,6,8-9,19H,4-5,7H2,(H2,13,15)/t8-,9+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 325.35 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).