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

C8H13N3O8S2 — CID 175844348

IUPAC[(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H13N3O8S2/c1-20(14,15)10(5-12)7-3-2-6-4-9(7)8(13)11(6)19-21(16,17)18/h5-7H,2-4H2,1H3,(H,16,17,18)/t6-,7+/m1/s1
InChIKeyGOBLOINZRSIWNR-RQJHMYQMSA-N
MW343.34 g/mol
LogP-1.64
Rot. Bonds5

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

[(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175844348) has the molecular formula C8H13N3O8S2 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175844348
Molecular FormulaC8H13N3O8S2
Molecular Weight343.34 g/mol
Exact Mass343.01
IUPAC Name[(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C8H13N3O8S2/c1-20(14,15)10(5-12)7-3-2-6-4-9(7)8(13)11(6)19-21(16,17)18/h5-7H,2-4H2,1H3,(H,16,17,18)/t6-,7+/m1/s1
InChIKeyGOBLOINZRSIWNR-RQJHMYQMSA-N
XLogP-1.64
TPSA141.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844311
(2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid
CID 175844326
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) methanesulfonate
CID 21942133
[(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844302
[(2S,5R)-2-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844303
[(2S,5R)-2-[[(3S)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844304
[(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-[[(3R)-1-acetylpyrrolidin-3-yl]sulfonyl-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844312
[(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-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844314
[(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(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175844348) is [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is GOBLOINZRSIWNR-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13N3O8S2/c1-20(14,15)10(5-12)7-3-2-6-4-9(7)8(13)11(6)19-21(16,17)18/h5-7H,2-4H2,1H3,(H,16,17,18)/t6-,7+/m1/s1.
What are the key properties of [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 343.34 g/mol, XLogP of -1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175844348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).