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

C8H12N3NaO8S2 — CID 175844347

IUPACsodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H13N3O8S2.Na/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);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyCXCCPCKIZWACIW-HHQFNNIRSA-M
MW365.32 g/mol
LogP-4.97
Rot. Bonds5

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

sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 175844347) has the molecular formula C8H12N3NaO8S2 and a molecular weight of 365.32 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID175844347
Molecular FormulaC8H12N3NaO8S2
Molecular Weight365.32 g/mol
Exact Mass365.00
IUPAC Namesodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESCS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H13N3O8S2.Na/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);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyCXCCPCKIZWACIW-HHQFNNIRSA-M
XLogP-4.97
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 5-4.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', '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
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) methanesulfonate
CID 21942133
[(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-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844303
[(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
[(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
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

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 175844347) is sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is CS(=O)(=O)N(C=O)[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is CXCCPCKIZWACIW-HHQFNNIRSA-M. The full InChI is InChI=1S/C8H13N3O8S2.Na/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);/q;+1/p-1/t6-,7+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 365.32 g/mol, XLogP of -4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[formyl(methylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 175844347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).