sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride

C11H14N3NaO6S — CID 173246091

IUPACsodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
SMILESCN(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O)c1ccco1.[H-].[Na+]
InChIInChI=1S/C11H13N3O6S.Na.H/c1-12(8-3-2-6-20-8)11(16)13-5-4-7-9(13)10(15)14(7)21(17,18)19;;/h2-3,6-7,9H,4-5H2,1H3,(H,17,18,19);;/q;+1;-1/t7-,9+;;/m1../s1
InChIKeyOOOWZFWTLZSPTF-ZQEGQHLZSA-N
MW339.31 g/mol
LogP-2.96
Rot. Bonds2

About sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride

sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride (PubChem CID 173246091) has the molecular formula C11H14N3NaO6S and a molecular weight of 339.31 g/mol. Its IUPAC name is sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
PubChem CID173246091
Molecular FormulaC11H14N3NaO6S
Molecular Weight339.31 g/mol
Exact Mass339.05
IUPAC Namesodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
SMILESCN(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O)c1ccco1.[H-].[Na+]
InChIInChI=1S/C11H13N3O6S.Na.H/c1-12(8-3-2-6-20-8)11(16)13-5-4-7-9(13)10(15)14(7)21(17,18)19;;/h2-3,6-7,9H,4-5H2,1H3,(H,17,18,19);;/q;+1;-1/t7-,9+;;/m1../s1
InChIKeyOOOWZFWTLZSPTF-ZQEGQHLZSA-N
XLogP-2.96
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
CID 173071027
(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67660186
sodium (4S)-4-[[(1S,5R)-7-oxo-6-sulfo-2,6-diazabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,4-dihydro-2H-pyrrol-5-olate
CID 100925835
(1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine
CID 70018514
(1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 87277035
(1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67121301
CID 67121309
CID 67121309
sodium;(1S,5R)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylcarbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
CID 173246282
(2,5-dioxopyrrolidin-1-yl) N-(furan-2-yl)-N-methylcarbamate
CID 18523032
sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
CID 70017197
(1S)-2-[[(4S)-1-(2-amino-2-oxoethyl)azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 71102552
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(furan-2-yl)methanone
CID 97402486

Frequently Asked Questions

What is the IUPAC name of sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
The IUPAC name of sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride (CID 173246091) is sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride.
What is the SMILES notation for sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
The canonical SMILES for sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride is CN(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O)c1ccco1.[H-].[Na+].
What is the InChIKey of sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
The InChIKey is OOOWZFWTLZSPTF-ZQEGQHLZSA-N. The full InChI is InChI=1S/C11H13N3O6S.Na.H/c1-12(8-3-2-6-20-8)11(16)13-5-4-7-9(13)10(15)14(7)21(17,18)19;;/h2-3,6-7,9H,4-5H2,1H3,(H,17,18,19);;/q;+1;-1/t7-,9+;;/m1../s1.
What are the key properties of sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride has a molecular weight of 339.31 g/mol, XLogP of -2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(1S,5R)-2-[furan-2-yl(methyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride is sourced from PubChem (CID 173246091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).