(1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C14H24N4O5S — CID 24855936

IUPAC(1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(NC1CCCCNCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C14H24N4O5S/c19-13-12-11(18(13)24(21,22)23)6-9-17(12)14(20)16-10-4-1-2-7-15-8-3-5-10/h10-12,15H,1-9H2,(H,16,20)(H,21,22,23)/t10?,11-,12+/m1/s1
InChIKeyUTMSQIVSGSTDIV-SAIIYOCFSA-N
MW360.44 g/mol
LogP-0.29
Rot. Bonds2

About (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 24855936) has the molecular formula C14H24N4O5S and a molecular weight of 360.44 g/mol. Its IUPAC name is (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID24855936
Molecular FormulaC14H24N4O5S
Molecular Weight360.44 g/mol
Exact Mass360.15
IUPAC Name(1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(NC1CCCCNCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C14H24N4O5S/c19-13-12-11(18(13)24(21,22)23)6-9-17(12)14(20)16-10-4-1-2-7-15-8-3-5-10/h10-12,15H,1-9H2,(H,16,20)(H,21,22,23)/t10?,11-,12+/m1/s1
InChIKeyUTMSQIVSGSTDIV-SAIIYOCFSA-N
XLogP-0.29
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 24855936) is (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(NC1CCCCNCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is UTMSQIVSGSTDIV-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H24N4O5S/c19-13-12-11(18(13)24(21,22)23)6-9-17(12)14(20)16-10-4-1-2-7-15-8-3-5-10/h10-12,15H,1-9H2,(H,16,20)(H,21,22,23)/t10?,11-,12+/m1/s1.
What are the key properties of (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 360.44 g/mol, XLogP of -0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(azonan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 24855936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).