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

C18H20N6O4S — CID 167432340

IUPAC(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1cnccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H20N6O4S/c19-17(22-29(26,27)16-10-20-8-9-21-16)15-7-6-14-11-23(15)18(25)24(14)28-12-13-4-2-1-3-5-13/h1-5,8-10,14-15H,6-7,11-12H2,(H2,19,22)/t14-,15+/m1/s1
InChIKeyLBVDEATULOKLKC-CABCVRRESA-N
MW416.46 g/mol
LogP0.92
Rot. Bonds6

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

(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432340) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432340
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1cnccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C18H20N6O4S/c19-17(22-29(26,27)16-10-20-8-9-21-16)15-7-6-14-11-23(15)18(25)24(14)28-12-13-4-2-1-3-5-13/h1-5,8-10,14-15H,6-7,11-12H2,(H2,19,22)/t14-,15+/m1/s1
InChIKeyLBVDEATULOKLKC-CABCVRRESA-N
XLogP0.92
TPSA131.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432328
(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)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172814714
(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172862335
(2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432344
(2S,5R)-N'-(1-methylimidazol-4-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432347
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-3-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432351
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432356
(2S,5R)-N'-(1-methylimidazol-2-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172690726
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-3-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172746559
(2S,5R)-N'-(1-methylimidazol-4-yl)sulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172749784
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172756418

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432340) is (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is N/C(=N\S(=O)(=O)c1cnccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is LBVDEATULOKLKC-CABCVRRESA-N. The full InChI is InChI=1S/C18H20N6O4S/c19-17(22-29(26,27)16-10-20-8-9-21-16)15-7-6-14-11-23(15)18(25)24(14)28-12-13-4-2-1-3-5-13/h1-5,8-10,14-15H,6-7,11-12H2,(H2,19,22)/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 416.46 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).