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

C9H15N4NaO7S2 — CID 167432364

IUPACsodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H16N4O7S2.Na/c1-2-21(15,16)11-8(10)7-4-3-6-5-12(7)9(14)13(6)20-22(17,18)19;/h6-7H,2-5H2,1H3,(H2,10,11)(H,17,18,19);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyVDGKXSDGHGSDGB-HHQFNNIRSA-M
MW378.36 g/mol
LogP-4.64
Rot. Bonds5

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

sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 167432364) has the molecular formula C9H15N4NaO7S2 and a molecular weight of 378.36 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID167432364
Molecular FormulaC9H15N4NaO7S2
Molecular Weight378.36 g/mol
Exact Mass378.03
IUPAC Namesodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H16N4O7S2.Na/c1-2-21(15,16)11-8(10)7-4-3-6-5-12(7)9(14)13(6)20-22(17,18)19;/h6-7H,2-5H2,1H3,(H2,10,11)(H,17,18,19);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyVDGKXSDGHGSDGB-HHQFNNIRSA-M
XLogP-4.64
TPSA162.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 5-4.64
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium [(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432316
[(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432317
(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432330
[(2S,5R)-2-[(Z)-N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441207
[(2S,5R)-7-oxo-2-[(Z)-N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441261
[(2S,5R)-2-[(Z)-N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441280
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
[(2S,5R)-2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172773303
[(2S,5R)-7-oxo-2-[N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172806774
(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172826444
[(2S,5R)-2-[N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172862744
(2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 174226971

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 167432364) is sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is CCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is VDGKXSDGHGSDGB-HHQFNNIRSA-M. The full InChI is InChI=1S/C9H16N4O7S2.Na/c1-2-21(15,16)11-8(10)7-4-3-6-5-12(7)9(14)13(6)20-22(17,18)19;/h6-7H,2-5H2,1H3,(H2,10,11)(H,17,18,19);/q;+1/p-1/t6-,7+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 378.36 g/mol, XLogP of -4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[(Z)-N'-ethylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 167432364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).