(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C11H12Cl2N4O4S2 — CID 167432341

IUPAC(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1cc(Cl)sc1Cl)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C11H12Cl2N4O4S2/c12-8-3-7(9(13)22-8)23(20,21)15-10(14)6-2-1-5-4-16(6)11(18)17(5)19/h3,5-6,19H,1-2,4H2,(H2,14,15)/t5-,6+/m1/s1
InChIKeyQLXQOLBQHUAFAZ-RITPCOANSA-N
MW399.28 g/mol
LogP1.76
Rot. Bonds3

About (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432341) has the molecular formula C11H12Cl2N4O4S2 and a molecular weight of 399.28 g/mol. Its IUPAC name is (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432341
Molecular FormulaC11H12Cl2N4O4S2
Molecular Weight399.28 g/mol
Exact Mass397.97
IUPAC Name(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1cc(Cl)sc1Cl)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C11H12Cl2N4O4S2/c12-8-3-7(9(13)22-8)23(20,21)15-10(14)6-2-1-5-4-16(6)11(18)17(5)19/h3,5-6,19H,1-2,4H2,(H2,14,15)/t5-,6+/m1/s1
InChIKeyQLXQOLBQHUAFAZ-RITPCOANSA-N
XLogP1.76
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
[(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)-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 (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432341) is (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is N/C(=N\S(=O)(=O)c1cc(Cl)sc1Cl)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is QLXQOLBQHUAFAZ-RITPCOANSA-N. The full InChI is InChI=1S/C11H12Cl2N4O4S2/c12-8-3-7(9(13)22-8)23(20,21)15-10(14)6-2-1-5-4-16(6)11(18)17(5)19/h3,5-6,19H,1-2,4H2,(H2,14,15)/t5-,6+/m1/s1.
What are the key properties of (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 399.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N'-(2,5-dichlorothiophen-3-yl)sulfonyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).