N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide

C12H22N2O2S — CID 4223114

IUPACN-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H22N2O2S/c1-2-17(15,16)14-6-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-14H,2,5-9H2,1H3
InChIKeyXLHUDDHHWOBJHC-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.73
Rot. Bonds7

About N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide

N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide (PubChem CID 4223114) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide
PubChem CID4223114
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H22N2O2S/c1-2-17(15,16)14-6-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-14H,2,5-9H2,1H3
InChIKeyXLHUDDHHWOBJHC-UHFFFAOYSA-N
XLogP0.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(ethylsulfonyl)piperazine
CID 2900938
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(propylsulfonyl)piperazine
CID 2902570
n-(Bicyclo(2.2.1)hept-5-ene-2-ylmethyl)ethanesulfonamide
CID 18468853
N-(bicyclo(2.2.1)hept-5-ene-2-ylmethyl)propanesulfonamide
CID 18468854
3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate
CID 140784076
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine
CID 154531002
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 719606
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 719613
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 1340527
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 1342689
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
CID 2168308
N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]propane-1-sulfonamide
CID 3303907

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide?
The IUPAC name of N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide (CID 4223114) is N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNCC1CC2C=CC1C2.
What is the InChIKey of N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide?
The InChIKey is XLHUDDHHWOBJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-17(15,16)14-6-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-14H,2,5-9H2,1H3.
What are the key properties of N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide?
N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide has a molecular weight of 258.39 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide is sourced from PubChem (CID 4223114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).