N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine

C16H28N2O2S — CID 43771744

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine
SMILESCCS(=O)(=O)N1CCC(NC(C)C2CC3C=CC2C3)CC1
InChIInChI=1S/C16H28N2O2S/c1-3-21(19,20)18-8-6-15(7-9-18)17-12(2)16-11-13-4-5-14(16)10-13/h4-5,12-17H,3,6-11H2,1-2H3
InChIKeyICLUVSKIUCRRAT-UHFFFAOYSA-N
MW312.48 g/mol
LogP1.99
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine (PubChem CID 43771744) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine
PubChem CID43771744
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine
SMILESCCS(=O)(=O)N1CCC(NC(C)C2CC3C=CC2C3)CC1
InChIInChI=1S/C16H28N2O2S/c1-3-21(19,20)18-8-6-15(7-9-18)17-12(2)16-11-13-4-5-14(16)10-13/h4-5,12-17H,3,6-11H2,1-2H3
InChIKeyICLUVSKIUCRRAT-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium
CID 4073183
1-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-4-propylsulfonylpiperazin-1-ium
CID 4078170
N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide
CID 4223114
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
CID 6593196
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazin-1-ium
CID 11859397
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazin-1-ium
CID 11880120
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazin-1-ium
CID 11880122
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium
CID 11890908
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium
CID 11890910
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazin-1-ium
CID 18389110

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine (CID 43771744) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine is CCS(=O)(=O)N1CCC(NC(C)C2CC3C=CC2C3)CC1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine?
The InChIKey is ICLUVSKIUCRRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-3-21(19,20)18-8-6-15(7-9-18)17-12(2)16-11-13-4-5-14(16)10-13/h4-5,12-17H,3,6-11H2,1-2H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine has a molecular weight of 312.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1-ethylsulfonylpiperidin-4-amine is sourced from PubChem (CID 43771744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).