sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid

C9H13F3N3NaO8S2 — CID 175844331

IUPACsodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)[N-]2)S(=O)(=O)CC(F)(F)F.O=S(=O)(O)O.[Na+]
InChIInChI=1S/C9H12F3N3O4S.Na.H2O4S/c10-9(11,12)4-20(18,19)15(5-16)7-2-1-6-3-14(7)8(17)13-6;;1-5(2,3)4/h5-7H,1-4H2,(H,13,17);;(H2,1,2,3,4)/q;+1;/p-1/t6-,7+;;/m1../s1
InChIKeyVZRFVZPPYAPXOL-VJBFUYBPSA-M
MW435.33 g/mol
LogP-3.01
Rot. Bonds4

About sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid

sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid (PubChem CID 175844331) has the molecular formula C9H13F3N3NaO8S2 and a molecular weight of 435.33 g/mol. Its IUPAC name is sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid.

Molecular Properties

Compound Namesodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid
PubChem CID175844331
Molecular FormulaC9H13F3N3NaO8S2
Molecular Weight435.33 g/mol
Exact Mass435.00
IUPAC Namesodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)[N-]2)S(=O)(=O)CC(F)(F)F.O=S(=O)(O)O.[Na+]
InChIInChI=1S/C9H12F3N3O4S.Na.H2O4S/c10-9(11,12)4-20(18,19)15(5-16)7-2-1-6-3-14(7)8(17)13-6;;1-5(2,3)4/h5-7H,1-4H2,(H,13,17);;(H2,1,2,3,4)/q;+1;/p-1/t6-,7+;;/m1../s1
InChIKeyVZRFVZPPYAPXOL-VJBFUYBPSA-M
XLogP-3.01
TPSA163.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 5-3.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid with MolForge

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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
N-[(2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide
CID 175844332
[(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(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844317
sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175844333
sodium [(2S,5R)-2-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175844342
[(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844334

Frequently Asked Questions

What is the IUPAC name of sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid?
The IUPAC name of sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid (CID 175844331) is sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid.
What is the SMILES notation for sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid?
The canonical SMILES for sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid is O=CN([C@H]1CC[C@@H]2CN1C(=O)[N-]2)S(=O)(=O)CC(F)(F)F.O=S(=O)(O)O.[Na+].
What is the InChIKey of sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid?
The InChIKey is VZRFVZPPYAPXOL-VJBFUYBPSA-M. The full InChI is InChI=1S/C9H12F3N3O4S.Na.H2O4S/c10-9(11,12)4-20(18,19)15(5-16)7-2-1-6-3-14(7)8(17)13-6;;1-5(2,3)4/h5-7H,1-4H2,(H,13,17);;(H2,1,2,3,4)/q;+1;/p-1/t6-,7+;;/m1../s1.
What are the key properties of sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid?
sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid has a molecular weight of 435.33 g/mol, XLogP of -3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid is sourced from PubChem (CID 175844331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).