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

C17H22N2O2S — CID 162797037

IUPACN-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
SMILESC#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-2-15-12-19-9-8-16(15)10-17(19)11-18-22(20,21)13-14-6-4-3-5-7-14/h1,3-7,15-18H,8-13H2/t15-,16+,17-/m1/s1
InChIKeyRJCNYMNIWJNHFF-IXDOHACOSA-N
MW318.44 g/mol
LogP1.45
Rot. Bonds5

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

N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide (PubChem CID 162797037) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
PubChem CID162797037
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
SMILESC#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C17H22N2O2S/c1-2-15-12-19-9-8-16(15)10-17(19)11-18-22(20,21)13-14-6-4-3-5-7-14/h1,3-7,15-18H,8-13H2/t15-,16+,17-/m1/s1
InChIKeyRJCNYMNIWJNHFF-IXDOHACOSA-N
XLogP1.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide with MolForge

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Related Compounds

N-benzyl-1-[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162797023
N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
CID 11943430
3-cyano-N-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 11943418
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 162797048
N-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162801133
N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 11943416
3-[[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]benzonitrile
CID 11943560
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-carboxamide
CID 163009986
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 73149516
N-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450980
N-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796093
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
CID 73149157

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide (CID 162797037) is N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide is C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?
The InChIKey is RJCNYMNIWJNHFF-IXDOHACOSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-15-12-19-9-8-16(15)10-17(19)11-18-22(20,21)13-14-6-4-3-5-7-14/h1,3-7,15-18H,8-13H2/t15-,16+,17-/m1/s1.
What are the key properties of N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?
N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 318.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 162797037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).