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

C17H19N3O2S — CID 11943418

IUPAC3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H19N3O2S/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/h1,3-5,8,14-16,19H,6-7,9,11-12H2/t14-,15-,16+/m0/s1
InChIKeyYSRCEFDPRAXWRC-HRCADAONSA-N
MW329.43 g/mol
LogP1.18
Rot. Bonds4

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

3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 11943418) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID11943418
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESC#C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H19N3O2S/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/h1,3-5,8,14-16,19H,6-7,9,11-12H2/t14-,15-,16+/m0/s1
InChIKeyYSRCEFDPRAXWRC-HRCADAONSA-N
XLogP1.18
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 11943418) is 3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is C#C[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,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is YSRCEFDPRAXWRC-HRCADAONSA-N. The full InChI is InChI=1S/C17H19N3O2S/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/h1,3-5,8,14-16,19H,6-7,9,11-12H2/t14-,15-,16+/m0/s1.
What are the key properties of 3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 329.43 g/mol, XLogP of 1.18, 4 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,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11943418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).