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

C10H18N4O7S2 — CID 172856081

IUPAC[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCCS(=O)(=O)N=C(N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O7S2/c1-2-5-22(16,17)12-9(11)8-4-3-7-6-13(8)10(15)14(7)21-23(18,19)20/h7-8H,2-6H2,1H3,(H2,11,12)(H,18,19,20)/t7-,8+/m1/s1
InChIKeyYSMYOSSZDGFZQJ-SFYZADRCSA-N
MW370.41 g/mol
LogP-0.91
Rot. Bonds6

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

[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172856081) has the molecular formula C10H18N4O7S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172856081
Molecular FormulaC10H18N4O7S2
Molecular Weight370.41 g/mol
Exact Mass370.06
IUPAC Name[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCCCS(=O)(=O)N=C(N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O7S2/c1-2-5-22(16,17)12-9(11)8-4-3-7-6-13(8)10(15)14(7)21-23(18,19)20/h7-8H,2-6H2,1H3,(H2,11,12)(H,18,19,20)/t7-,8+/m1/s1
InChIKeyYSMYOSSZDGFZQJ-SFYZADRCSA-N
XLogP-0.91
TPSA159.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-[(Z)-N'-(hydroxymethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441197
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
methyl 2-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylacetate
CID 174229596
[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
sodium [(2S,5R)-2-[(Z)-N'-(2-methoxyethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432335
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
[2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229701
[(2S,5R)-2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172773303
[2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229725
[(2S,5R)-2-[N'-(azetidin-1-ylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172792903
methyl N-[[amino-(7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl)methylidene]amino]sulfonylcarbamate
CID 174229800

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172856081) is [(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CCCS(=O)(=O)N=C(N)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is YSMYOSSZDGFZQJ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N4O7S2/c1-2-5-22(16,17)12-9(11)8-4-3-7-6-13(8)10(15)14(7)21-23(18,19)20/h7-8H,2-6H2,1H3,(H2,11,12)(H,18,19,20)/t7-,8+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 370.41 g/mol, XLogP of -0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-(N'-propylsulfonylcarbamimidoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172856081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).