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

C12H14FN5O4S — CID 167432360

IUPAC(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccc(F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H14FN5O4S/c13-7-1-4-10(15-5-7)23(21,22)16-11(14)9-3-2-8-6-17(9)12(19)18(8)20/h1,4-5,8-9,20H,2-3,6H2,(H2,14,16)/t8-,9+/m1/s1
InChIKeyCVXMUKSMNGKXKI-BDAKNGLRSA-N
MW343.34 g/mol
LogP-0.08
Rot. Bonds3

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

(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432360) has the molecular formula C12H14FN5O4S and a molecular weight of 343.34 g/mol. Its IUPAC name is (2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432360
Molecular FormulaC12H14FN5O4S
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccc(F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C12H14FN5O4S/c13-7-1-4-10(15-5-7)23(21,22)16-11(14)9-3-2-8-6-17(9)12(19)18(8)20/h1,4-5,8-9,20H,2-3,6H2,(H2,14,16)/t8-,9+/m1/s1
InChIKeyCVXMUKSMNGKXKI-BDAKNGLRSA-N
XLogP-0.08
TPSA129.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-0.08
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]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432334
(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)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432360) is (2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is N/C(=N\S(=O)(=O)c1ccc(F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is CVXMUKSMNGKXKI-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H14FN5O4S/c13-7-1-4-10(15-5-7)23(21,22)16-11(14)9-3-2-8-6-17(9)12(19)18(8)20/h1,4-5,8-9,20H,2-3,6H2,(H2,14,16)/t8-,9+/m1/s1.
What are the key properties of (2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 343.34 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).