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

C7H13N5O4S — CID 167432315

IUPAC(2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(N)(=O)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C7H13N5O4S/c8-6(10-17(9,15)16)5-2-1-4-3-11(5)7(13)12(4)14/h4-5,14H,1-3H2,(H2,8,10)(H2,9,15,16)/t4-,5+/m1/s1
InChIKeyUZDFYNLHJHLALC-UHNVWZDZSA-N
MW263.28 g/mol
LogP-1.80
Rot. Bonds2

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

(2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432315) has the molecular formula C7H13N5O4S and a molecular weight of 263.28 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432315
Molecular FormulaC7H13N5O4S
Molecular Weight263.28 g/mol
Exact Mass263.07
IUPAC Name(2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(N)(=O)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C7H13N5O4S/c8-6(10-17(9,15)16)5-2-1-4-3-11(5)7(13)12(4)14/h4-5,14H,1-3H2,(H2,8,10)(H2,9,15,16)/t4-,5+/m1/s1
InChIKeyUZDFYNLHJHLALC-UHNVWZDZSA-N
XLogP-1.80
TPSA142.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
CID 167432348
(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432341
[(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
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
[2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229701
[(2S,5R)-2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172773303
(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
[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)-2-[N'-(4-aminocyclohexyl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172810136
[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172856081

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432315) is (2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is N/C(=N\S(N)(=O)=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is UZDFYNLHJHLALC-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H13N5O4S/c8-6(10-17(9,15)16)5-2-1-4-3-11(5)7(13)12(4)14/h4-5,14H,1-3H2,(H2,8,10)(H2,9,15,16)/t4-,5+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 263.28 g/mol, XLogP of -1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).