[(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H23N5O8S2 — CID 175844306

IUPAC[(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)S(=O)(=O)CCN1CCNCC1
InChIInChI=1S/C13H23N5O8S2/c19-10-17(27(21,22)8-7-15-5-3-14-4-6-15)12-2-1-11-9-16(12)13(20)18(11)26-28(23,24)25/h10-12,14H,1-9H2,(H,23,24,25)/t11-,12+/m1/s1
InChIKeyNRHPJLIZHGJUOJ-NEPJUHHUSA-N
MW441.49 g/mol
LogP-2.36
Rot. Bonds8

About [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175844306) has the molecular formula C13H23N5O8S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175844306
Molecular FormulaC13H23N5O8S2
Molecular Weight441.49 g/mol
Exact Mass441.10
IUPAC Name[(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)S(=O)(=O)CCN1CCNCC1
InChIInChI=1S/C13H23N5O8S2/c19-10-17(27(21,22)8-7-15-5-3-14-4-6-15)12-2-1-11-9-16(12)13(20)18(11)26-28(23,24)25/h10-12,14H,1-9H2,(H,23,24,25)/t11-,12+/m1/s1
InChIKeyNRHPJLIZHGJUOJ-NEPJUHHUSA-N
XLogP-2.36
TPSA156.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 5-2.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate;N-piperidin-4-ylformamide
CID 144802707
[(2S,5R)-7-oxo-2-[(Z)-N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441235
[(2S,5R)-2-[(Z)-N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441254
[(2S,5R)-2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172788080
[(2S,5R)-7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172835178
[7-oxo-2-[N'-(2-piperazin-1-ylethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229668
[2-[N'-(1-methylsulfonylpiperidin-3-yl)sulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229850
[(2S,5R)-2-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844303
[(2S,5R)-2-[formyl(2-piperidin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844307
[(2S,5R)-2-[formyl-[(3S)-1-methylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844309
[(2S,5R)-2-[formyl-[(3R)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844313
[(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844316

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175844306) is [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=CN([C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)S(=O)(=O)CCN1CCNCC1.
What is the InChIKey of [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is NRHPJLIZHGJUOJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H23N5O8S2/c19-10-17(27(21,22)8-7-15-5-3-14-4-6-15)12-2-1-11-9-16(12)13(20)18(11)26-28(23,24)25/h10-12,14H,1-9H2,(H,23,24,25)/t11-,12+/m1/s1.
What are the key properties of [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 441.49 g/mol, XLogP of -2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[formyl(2-piperazin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175844306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).