sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride

C12H15N4NaO5S — CID 173071027

IUPACsodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
SMILESNc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C12H14N4O5S.Na.H/c13-7-1-3-8(4-2-7)14-12(18)15-6-5-9-10(15)11(17)16(9)22(19,20)21;;/h1-4,9-10H,5-6,13H2,(H,14,18)(H,19,20,21);;/q;+1;-1/t9-,10+;;/m1../s1
InChIKeyPUZWQXVUFMONQM-NKRBYZSKSA-N
MW350.33 g/mol
LogP-2.99
Rot. Bonds2

About sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride

sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride (PubChem CID 173071027) has the molecular formula C12H15N4NaO5S and a molecular weight of 350.33 g/mol. Its IUPAC name is sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
PubChem CID173071027
Molecular FormulaC12H15N4NaO5S
Molecular Weight350.33 g/mol
Exact Mass350.07
IUPAC Namesodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
SMILESNc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C12H14N4O5S.Na.H/c13-7-1-3-8(4-2-7)14-12(18)15-6-5-9-10(15)11(17)16(9)22(19,20)21;;/h1-4,9-10H,5-6,13H2,(H,14,18)(H,19,20,21);;/q;+1;-1/t9-,10+;;/m1../s1
InChIKeyPUZWQXVUFMONQM-NKRBYZSKSA-N
XLogP-2.99
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-2.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
The IUPAC name of sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride (CID 173071027) is sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride.
What is the SMILES notation for sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
The canonical SMILES for sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride is Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
The InChIKey is PUZWQXVUFMONQM-NKRBYZSKSA-N. The full InChI is InChI=1S/C12H14N4O5S.Na.H/c13-7-1-3-8(4-2-7)14-12(18)15-6-5-9-10(15)11(17)16(9)22(19,20)21;;/h1-4,9-10H,5-6,13H2,(H,14,18)(H,19,20,21);;/q;+1;-1/t9-,10+;;/m1../s1.
What are the key properties of sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride?
sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride has a molecular weight of 350.33 g/mol, XLogP of -2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride is sourced from PubChem (CID 173071027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).