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

C10H17N4NaO8S2 — CID 167432335

IUPACsodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCOCCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H18N4O8S2.Na/c1-21-4-5-23(16,17)12-9(11)8-3-2-7-6-13(8)10(15)14(7)22-24(18,19)20;/h7-8H,2-6H2,1H3,(H2,11,12)(H,18,19,20);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeySQHFQOHWVAJOMC-WLYNEOFISA-M
MW408.39 g/mol
LogP-5.02
Rot. Bonds7

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

sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 167432335) has the molecular formula C10H17N4NaO8S2 and a molecular weight of 408.39 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID167432335
Molecular FormulaC10H17N4NaO8S2
Molecular Weight408.39 g/mol
Exact Mass408.04
IUPAC Namesodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCOCCS(=O)(=O)/N=C(\N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H18N4O8S2.Na/c1-21-4-5-23(16,17)12-9(11)8-3-2-7-6-13(8)10(15)14(7)22-24(18,19)20;/h7-8H,2-6H2,1H3,(H2,11,12)(H,18,19,20);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeySQHFQOHWVAJOMC-WLYNEOFISA-M
XLogP-5.02
TPSA171.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 5-5.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] 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)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172856081
[(2S,5R)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
methyl 2-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylacetate
CID 174229596
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
disodium;(2S,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 163202986
[2-[N'-(2-morpholin-4-ylethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229709
[(2S,5R)-2-[(Z)-N'-(2-morpholin-4-ylethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441272
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
methyl 3-[(Z)-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]amino]sulfonylpropanoate
CID 167432348
methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate
CID 174229800
sodium [(2S,5R)-7-oxo-2-[N'-(piperidine-4-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 172760581
[2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229701

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 167432335) is sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is COCCS(=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'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is SQHFQOHWVAJOMC-WLYNEOFISA-M. The full InChI is InChI=1S/C10H18N4O8S2.Na/c1-21-4-5-23(16,17)12-9(11)8-3-2-7-6-13(8)10(15)14(7)22-24(18,19)20;/h7-8H,2-6H2,1H3,(H2,11,12)(H,18,19,20);/q;+1/p-1/t7-,8+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 408.39 g/mol, XLogP of -5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 167432335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).