[(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H14N4O7S3 — CID 171441236

IUPAC[(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1cccs1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H14N4O7S3/c12-10(13-24(17,18)9-2-1-5-23-9)8-4-3-7-6-14(8)11(16)15(7)22-25(19,20)21/h1-2,5,7-8H,3-4,6H2,(H2,12,13)(H,19,20,21)/t7-,8+/m1/s1
InChIKeyOTOUIKCBFNLLLY-SFYZADRCSA-N
MW410.46 g/mol
LogP-0.20
Rot. Bonds5

About [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 171441236) has the molecular formula C11H14N4O7S3 and a molecular weight of 410.46 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID171441236
Molecular FormulaC11H14N4O7S3
Molecular Weight410.46 g/mol
Exact Mass410.00
IUPAC Name[(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1cccs1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H14N4O7S3/c12-10(13-24(17,18)9-2-1-5-23-9)8-4-3-7-6-14(8)11(16)15(7)22-25(19,20)21/h1-2,5,7-8H,3-4,6H2,(H2,12,13)(H,19,20,21)/t7-,8+/m1/s1
InChIKeyOTOUIKCBFNLLLY-SFYZADRCSA-N
XLogP-0.20
TPSA159.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432341
[(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441195
[(2S,5R)-2-[N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172763892
[(2S,5R)-7-oxo-2-(N'-thiophen-2-ylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172784946
(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172797995
[7-oxo-2-(N'-thiophen-2-ylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229611
[2-[N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229828
N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 177256977

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 171441236) is [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\S(=O)(=O)c1cccs1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is OTOUIKCBFNLLLY-SFYZADRCSA-N. The full InChI is InChI=1S/C11H14N4O7S3/c12-10(13-24(17,18)9-2-1-5-23-9)8-4-3-7-6-14(8)11(16)15(7)22-25(19,20)21/h1-2,5,7-8H,3-4,6H2,(H2,12,13)(H,19,20,21)/t7-,8+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 410.46 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 171441236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).