(2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C13H17N5O5S — CID 167432376

IUPAC(2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCOc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3O)cn1
InChIInChI=1S/C13H17N5O5S/c1-23-11-5-3-9(6-15-11)24(21,22)16-12(14)10-4-2-8-7-17(10)13(19)18(8)20/h3,5-6,8,10,20H,2,4,7H2,1H3,(H2,14,16)/t8-,10+/m1/s1
InChIKeyIJGXBUAONCWSQB-SCZZXKLOSA-N
MW355.38 g/mol
LogP-0.21
Rot. Bonds4

About (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432376) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432376
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC Name(2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCOc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3O)cn1
InChIInChI=1S/C13H17N5O5S/c1-23-11-5-3-9(6-15-11)24(21,22)16-12(14)10-4-2-8-7-17(10)13(19)18(8)20/h3,5-6,8,10,20H,2,4,7H2,1H3,(H2,14,16)/t8-,10+/m1/s1
InChIKeyIJGXBUAONCWSQB-SCZZXKLOSA-N
XLogP-0.21
TPSA138.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

US12178809, Example 21
CID 153573839
US12178809, Example 04
CID 175664784
1-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 148292259
1-[1-[[6-[(Z)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 153573717
1-[1-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]imidazolidin-2-one
CID 153573787
1-[1-[[6-[(2E)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 163539728
1-[1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]imidazolidin-2-one
CID 170217649
1-[1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 170217706
1-[1-[[6-[(2Z)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 163448210
1-[1-[[6-[(2E)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]imidazolidin-2-one
CID 163539727
(2S,5R)-6-hydroxy-N'-[(5-methoxy-2-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432327
(2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432331

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432376) is (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is COc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3O)cn1.
What is the InChIKey of (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is IJGXBUAONCWSQB-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H17N5O5S/c1-23-11-5-3-9(6-15-11)24(21,22)16-12(14)10-4-2-8-7-17(10)13(19)18(8)20/h3,5-6,8,10,20H,2,4,7H2,1H3,(H2,14,16)/t8-,10+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 355.38 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).