(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane

C17H23NO2S — CID 15907589

IUPAC(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO2S/c1-3-14-11-18-9-8-15(14)10-16(18)12-21(19,20)17-6-4-13(2)5-7-17/h3-7,14-16H,1,8-12H2,2H3/t14-,15-,16+/m0/s1
InChIKeyNDVUJWUDXNZWDY-HRCADAONSA-N
MW305.44 g/mol
LogP2.67
Rot. Bonds4

About (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane

(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane (PubChem CID 15907589) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane
PubChem CID15907589
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO2S/c1-3-14-11-18-9-8-15(14)10-16(18)12-21(19,20)17-6-4-13(2)5-7-17/h3-7,14-16H,1,8-12H2,2H3/t14-,15-,16+/m0/s1
InChIKeyNDVUJWUDXNZWDY-HRCADAONSA-N
XLogP2.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane (CID 15907589) is (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is NDVUJWUDXNZWDY-HRCADAONSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-3-14-11-18-9-8-15(14)10-16(18)12-21(19,20)17-6-4-13(2)5-7-17/h3-7,14-16H,1,8-12H2,2H3/t14-,15-,16+/m0/s1.
What are the key properties of (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane?
(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 305.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 15907589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).