N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide

C13H26N2O2S — CID 21175363

IUPACN-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@@H]2CC
InChIInChI=1S/C13H26N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h11-14H,3-10H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyYSICNLVCVYQWDZ-YNEHKIRRSA-N
MW274.43 g/mol
LogP1.44
Rot. Bonds6

About N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide

N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (PubChem CID 21175363) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
PubChem CID21175363
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@@H]2CC
InChIInChI=1S/C13H26N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h11-14H,3-10H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyYSICNLVCVYQWDZ-YNEHKIRRSA-N
XLogP1.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162888975
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopropanecarboxamide
CID 74736198
(2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
CID 101047368
N-[[5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 74450869
N-[[5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 74735611
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779537
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
CID 73149153
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 73149338
4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450970
1-(3,5-dimethoxyphenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 11943322
N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
CID 11141157

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide (CID 21175363) is N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@@H]2CC.
What is the InChIKey of N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
The InChIKey is YSICNLVCVYQWDZ-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-3-7-18(16,17)14-9-13-8-12-5-6-15(13)10-11(12)4-2/h11-14H,3-10H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide?
N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide has a molecular weight of 274.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 21175363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).