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

C20H20F3N5O4S — CID 167432328

IUPAC(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C20H20F3N5O4S/c21-20(22,23)14-6-9-17(25-10-14)33(30,31)26-18(24)16-8-7-15-11-27(16)19(29)28(15)32-12-13-4-2-1-3-5-13/h1-6,9-10,15-16H,7-8,11-12H2,(H2,24,26)/t15-,16+/m1/s1
InChIKeyZNEQIOHXFWHEAT-CVEARBPZSA-N
MW483.47 g/mol
LogP2.55
Rot. Bonds6

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

(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432328) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is (2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432328
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC Name(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C20H20F3N5O4S/c21-20(22,23)14-6-9-17(25-10-14)33(30,31)26-18(24)16-8-7-15-11-27(16)19(29)28(15)32-12-13-4-2-1-3-5-13/h1-6,9-10,15-16H,7-8,11-12H2,(H2,24,26)/t15-,16+/m1/s1
InChIKeyZNEQIOHXFWHEAT-CVEARBPZSA-N
XLogP2.55
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.55
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

3-pyridin-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 140185287
(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
(2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432331
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyrazin-2-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432340
(2S,5R)-7-oxo-6-phenylmethoxy-N'-pyridin-3-ylsulfonyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432351

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432328) is (2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is N/C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of (2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is ZNEQIOHXFWHEAT-CVEARBPZSA-N. The full InChI is InChI=1S/C20H20F3N5O4S/c21-20(22,23)14-6-9-17(25-10-14)33(30,31)26-18(24)16-8-7-15-11-27(16)19(29)28(15)32-12-13-4-2-1-3-5-13/h1-6,9-10,15-16H,7-8,11-12H2,(H2,24,26)/t15-,16+/m1/s1.
What are the key properties of (2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 483.47 g/mol, XLogP of 2.55, 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'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).