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

C9H16N4O4S — CID 167432371

IUPAC(2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C9H16N4O4S/c1-2-18(16,17)11-8(10)7-4-3-6-5-12(7)9(14)13(6)15/h6-7,15H,2-5H2,1H3,(H2,10,11)/t6-,7+/m1/s1
InChIKeyLTKFUABEMQVIOB-RQJHMYQMSA-N
MW276.32 g/mol
LogP-0.65
Rot. Bonds3

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

(2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432371) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is (2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432371
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Name(2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C9H16N4O4S/c1-2-18(16,17)11-8(10)7-4-3-6-5-12(7)9(14)13(6)15/h6-7,15H,2-5H2,1H3,(H2,10,11)/t6-,7+/m1/s1
InChIKeyLTKFUABEMQVIOB-RQJHMYQMSA-N
XLogP-0.65
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432371) is (2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is LTKFUABEMQVIOB-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-2-18(16,17)11-8(10)7-4-3-6-5-12(7)9(14)13(6)15/h6-7,15H,2-5H2,1H3,(H2,10,11)/t6-,7+/m1/s1.
What are the key properties of (2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 276.32 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N'-ethylsulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).