[(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H17N5O8S2 — CID 175844314

IUPAC[(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(CCC#N)S(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H17N5O8S2/c1-13(6-2-5-12)25(19,20)15(8-17)10-4-3-9-7-14(10)11(18)16(9)24-26(21,22)23/h8-10H,2-4,6-7H2,1H3,(H,21,22,23)/t9-,10+/m1/s1
InChIKeyNOFNUFVHQMDZCK-ZJUUUORDSA-N
MW411.42 g/mol
LogP-1.50
Rot. Bonds8

About [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175844314) has the molecular formula C11H17N5O8S2 and a molecular weight of 411.42 g/mol. Its IUPAC name is [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175844314
Molecular FormulaC11H17N5O8S2
Molecular Weight411.42 g/mol
Exact Mass411.05
IUPAC Name[(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(CCC#N)S(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H17N5O8S2/c1-13(6-2-5-12)25(19,20)15(8-17)10-4-3-9-7-14(10)11(18)16(9)24-26(21,22)23/h8-10H,2-4,6-7H2,1H3,(H,21,22,23)/t9-,10+/m1/s1
InChIKeyNOFNUFVHQMDZCK-ZJUUUORDSA-N
XLogP-1.50
TPSA168.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 123390797
[(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
CID 147425515
[(2S,5R)-2-[formyl(isocyanatosulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844302
[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844317
[(2S,5R)-2-[tert-butylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844318
[(2S,5R)-2-[formyl(propan-2-ylsulfamoyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844349
[(2S,5R)-2-[ethylsulfamoyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844352
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine
CID 175876626
[(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844348

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175844314) is [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN(CCC#N)S(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is NOFNUFVHQMDZCK-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H17N5O8S2/c1-13(6-2-5-12)25(19,20)15(8-17)10-4-3-9-7-14(10)11(18)16(9)24-26(21,22)23/h8-10H,2-4,6-7H2,1H3,(H,21,22,23)/t9-,10+/m1/s1.
What are the key properties of [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 411.42 g/mol, XLogP of -1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[2-cyanoethyl(methyl)sulfamoyl]-formylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175844314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).