[(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H12Cl2N4O7S3 — CID 171441195

IUPAC[(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1cc(Cl)sc1Cl)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H12Cl2N4O7S3/c12-8-3-7(9(13)25-8)26(19,20)15-10(14)6-2-1-5-4-16(6)11(18)17(5)24-27(21,22)23/h3,5-6H,1-2,4H2,(H2,14,15)(H,21,22,23)/t5-,6?/m1/s1
InChIKeyMBAZMINUBFGYRB-LWOQYNTDSA-N
MW479.35 g/mol
LogP1.10
Rot. Bonds5

About [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 171441195) has the molecular formula C11H12Cl2N4O7S3 and a molecular weight of 479.35 g/mol. Its IUPAC name is [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID171441195
Molecular FormulaC11H12Cl2N4O7S3
Molecular Weight479.35 g/mol
Exact Mass477.92
IUPAC Name[(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\S(=O)(=O)c1cc(Cl)sc1Cl)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H12Cl2N4O7S3/c12-8-3-7(9(13)25-8)26(19,20)15-10(14)6-2-1-5-4-16(6)11(18)17(5)24-27(21,22)23/h3,5-6H,1-2,4H2,(H2,14,15)(H,21,22,23)/t5-,6?/m1/s1
InChIKeyMBAZMINUBFGYRB-LWOQYNTDSA-N
XLogP1.10
TPSA159.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 51.10
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'}

Analyze [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432359
[(2S,5R)-7-oxo-2-[(Z)-N'-thiophen-2-ylsulfonylcarbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441236
[(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
(2S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172801296
[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 [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(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) is [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\S(=O)(=O)c1cc(Cl)sc1Cl)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is MBAZMINUBFGYRB-LWOQYNTDSA-N. The full InChI is InChI=1S/C11H12Cl2N4O7S3/c12-8-3-7(9(13)25-8)26(19,20)15-10(14)6-2-1-5-4-16(6)11(18)17(5)24-27(21,22)23/h3,5-6H,1-2,4H2,(H2,14,15)(H,21,22,23)/t5-,6?/m1/s1.
What are the key properties of [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 479.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-[(Z)-N'-(2,5-dichlorothiophen-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 171441195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).