3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

C17H23N3O2S — CID 11943300

IUPAC3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H23N3O2S/c1-2-14-12-20-7-6-15(14)9-16(20)11-19-23(21,22)17-5-3-4-13(8-17)10-18/h3-5,8,14-16,19H,2,6-7,9,11-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyJYLVCDOJXCPWSG-HRCADAONSA-N
MW333.46 g/mol
LogP1.96
Rot. Bonds5

About 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 11943300) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID11943300
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H23N3O2S/c1-2-14-12-20-7-6-15(14)9-16(20)11-19-23(21,22)17-5-3-4-13(8-17)10-18/h3-5,8,14-16,19H,2,6-7,9,11-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyJYLVCDOJXCPWSG-HRCADAONSA-N
XLogP1.96
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 11943300) is 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is JYLVCDOJXCPWSG-HRCADAONSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-14-12-20-7-6-15(14)9-16(20)11-19-23(21,22)17-5-3-4-13(8-17)10-18/h3-5,8,14-16,19H,2,6-7,9,11-12H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 333.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11943300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).