(1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane

C13H15NO2S — CID 10824521

IUPAC(1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane
SMILESO=S(=O)(c1ccccc1)[C@@]12C[C@@H]1CC[C@@H]1N[C@@H]12
InChIInChI=1S/C13H15NO2S/c15-17(16,10-4-2-1-3-5-10)13-8-9(13)6-7-11-12(13)14-11/h1-5,9,11-12,14H,6-8H2/t9-,11-,12-,13-/m0/s1
InChIKeyDSOROHIQXCDQDO-BQUFFADESA-N
MW249.33 g/mol
LogP1.35
Rot. Bonds2

About (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane

(1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane (PubChem CID 10824521) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane.

Molecular Properties

Compound Name(1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane
PubChem CID10824521
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name(1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane
SMILESO=S(=O)(c1ccccc1)[C@@]12C[C@@H]1CC[C@@H]1N[C@@H]12
InChIInChI=1S/C13H15NO2S/c15-17(16,10-4-2-1-3-5-10)13-8-9(13)6-7-11-12(13)14-11/h1-5,9,11-12,14H,6-8H2/t9-,11-,12-,13-/m0/s1
InChIKeyDSOROHIQXCDQDO-BQUFFADESA-N
XLogP1.35
TPSA56.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane?
The IUPAC name of (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane (CID 10824521) is (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane.
What is the SMILES notation for (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane?
The canonical SMILES for (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane is O=S(=O)(c1ccccc1)[C@@]12C[C@@H]1CC[C@@H]1N[C@@H]12.
What is the InChIKey of (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane?
The InChIKey is DSOROHIQXCDQDO-BQUFFADESA-N. The full InChI is InChI=1S/C13H15NO2S/c15-17(16,10-4-2-1-3-5-10)13-8-9(13)6-7-11-12(13)14-11/h1-5,9,11-12,14H,6-8H2/t9-,11-,12-,13-/m0/s1.
What are the key properties of (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane?
(1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane has a molecular weight of 249.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S)-1-(benzenesulfonyl)-3-azatricyclo[5.1.0.02,4]octane is sourced from PubChem (CID 10824521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).