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

C19H21N5O4S — CID 167432356

IUPAC(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C19H21N5O4S/c20-18(22-29(26,27)17-8-4-5-11-21-17)16-10-9-15-12-23(16)19(25)24(15)28-13-14-6-2-1-3-7-14/h1-8,11,15-16H,9-10,12-13H2,(H2,20,22)/t15-,16+/m1/s1
InChIKeyYYYACYWQHSQZSX-CVEARBPZSA-N
MW415.48 g/mol
LogP1.53
Rot. Bonds6

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

(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432356) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432356
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C19H21N5O4S/c20-18(22-29(26,27)17-8-4-5-11-21-17)16-10-9-15-12-23(16)19(25)24(15)28-13-14-6-2-1-3-7-14/h1-8,11,15-16H,9-10,12-13H2,(H2,20,22)/t15-,16+/m1/s1
InChIKeyYYYACYWQHSQZSX-CVEARBPZSA-N
XLogP1.53
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-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-[N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172719532
(2S,5R)-6-hydroxy-7-oxo-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172768394
(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
[7-oxo-2-[N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229598
Benzyl 8,8-dioxo-8lambda6-thia-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 146372748
(2S,5R)-6-hydroxy-7-oxo-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432322
(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)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432356) is (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is N/C(=N\S(=O)(=O)c1ccccn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is YYYACYWQHSQZSX-CVEARBPZSA-N. The full InChI is InChI=1S/C19H21N5O4S/c20-18(22-29(26,27)17-8-4-5-11-21-17)16-10-9-15-12-23(16)19(25)24(15)28-13-14-6-2-1-3-7-14/h1-8,11,15-16H,9-10,12-13H2,(H2,20,22)/t15-,16+/m1/s1.
What are the key properties of (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 415.48 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).