(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane

C13H15NO2S — CID 124920852

IUPAC(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane
SMILESO=S(=O)(c1ccccc1)N1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C13H15NO2S/c15-17(16,11-4-2-1-3-5-11)14-12-9-6-7-10(8-9)13(12)14/h1-5,9-10,12-13H,6-8H2/t9-,10-,12-,13-/m0/s1
InChIKeyQCMOOMFLHZAZRW-UKJIMTQDSA-N
MW249.33 g/mol
LogP1.86
Rot. Bonds2

About (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane

(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane (PubChem CID 124920852) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane
PubChem CID124920852
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane
SMILESO=S(=O)(c1ccccc1)N1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21
InChIInChI=1S/C13H15NO2S/c15-17(16,11-4-2-1-3-5-11)14-12-9-6-7-10(8-9)13(12)14/h1-5,9-10,12-13H,6-8H2/t9-,10-,12-,13-/m0/s1
InChIKeyQCMOOMFLHZAZRW-UKJIMTQDSA-N
XLogP1.86
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
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CID 726586
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
CID 56688951
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
6-(benzenesulfonyl)-7-phenyl-6-azabicyclo[3.1.1]heptan-7-ol
CID 171767835
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane?
The IUPAC name of (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane (CID 124920852) is (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane?
The canonical SMILES for (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane is O=S(=O)(c1ccccc1)N1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21.
What is the InChIKey of (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane?
The InChIKey is QCMOOMFLHZAZRW-UKJIMTQDSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-17(16,11-4-2-1-3-5-11)14-12-9-6-7-10(8-9)13(12)14/h1-5,9-10,12-13H,6-8H2/t9-,10-,12-,13-/m0/s1.
What are the key properties of (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane?
(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane has a molecular weight of 249.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 124920852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).