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

C13H23N5O9S3 — CID 172788080

IUPAC[(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCS(=O)(=O)N1CCCC(S(=O)(=O)N=C(N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H23N5O9S3/c1-28(20,21)16-6-2-3-10(8-16)29(22,23)15-12(14)11-5-4-9-7-17(11)13(19)18(9)27-30(24,25)26/h9-11H,2-8H2,1H3,(H2,14,15)(H,24,25,26)/t9-,10?,11+/m1/s1
InChIKeyPEGJJMNYNPPXII-FBKFWFMHSA-N
MW489.55 g/mol
LogP-1.90
Rot. Bonds6

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

[(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172788080) has the molecular formula C13H23N5O9S3 and a molecular weight of 489.55 g/mol. Its IUPAC name is [(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172788080
Molecular FormulaC13H23N5O9S3
Molecular Weight489.55 g/mol
Exact Mass489.07
IUPAC Name[(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCS(=O)(=O)N1CCCC(S(=O)(=O)N=C(N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H23N5O9S3/c1-28(20,21)16-6-2-3-10(8-16)29(22,23)15-12(14)11-5-4-9-7-17(11)13(19)18(9)27-30(24,25)26/h9-11H,2-8H2,1H3,(H2,14,15)(H,24,25,26)/t9-,10?,11+/m1/s1
InChIKeyPEGJJMNYNPPXII-FBKFWFMHSA-N
XLogP-1.90
TPSA197.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172788080) is [(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CS(=O)(=O)N1CCCC(S(=O)(=O)N=C(N)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PEGJJMNYNPPXII-FBKFWFMHSA-N. The full InChI is InChI=1S/C13H23N5O9S3/c1-28(20,21)16-6-2-3-10(8-16)29(22,23)15-12(14)11-5-4-9-7-17(11)13(19)18(9)27-30(24,25)26/h9-11H,2-8H2,1H3,(H2,14,15)(H,24,25,26)/t9-,10?,11+/m1/s1.
What are the key properties of [(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 489.55 g/mol, XLogP of -1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172788080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).