1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine

C15H26N2O2S — CID 719613

IUPAC1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(C[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C15H26N2O2S/c1-2-9-20(18,19)17-7-5-16(6-8-17)12-15-11-13-3-4-14(15)10-13/h3-4,13-15H,2,5-12H2,1H3/t13-,14+,15-/m0/s1
InChIKeyCYXYNMSOFRFXOP-ZNMIVQPWSA-N
MW298.45 g/mol
LogP1.56
Rot. Bonds5

About 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine

1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine (PubChem CID 719613) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
PubChem CID719613
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(C[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C15H26N2O2S/c1-2-9-20(18,19)17-7-5-16(6-8-17)12-15-11-13-3-4-14(15)10-13/h3-4,13-15H,2,5-12H2,1H3/t13-,14+,15-/m0/s1
InChIKeyCYXYNMSOFRFXOP-ZNMIVQPWSA-N
XLogP1.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(Cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazine
CID 2900166
1-(5-Bicyclo[2.2.1]hept-2-enylmethyl)-4-methylsulfonylpiperazine
CID 652057
1-(Cyclohex-3-en-1-ylmethyl)-4-propylsulfonylpiperazine
CID 2902251
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(propylsulfonyl)piperazine
CID 2902570
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethyl-(3-sulfopropyl)azanium
CID 122593529
3-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl-dimethylazaniumyl]propane-1-sulfonate
CID 140784076
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 719606
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine
CID 719607
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine
CID 719609
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazine
CID 719614
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-propylsulfonylpiperazine
CID 719615

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine?
The IUPAC name of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine (CID 719613) is 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine.
What is the SMILES notation for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine?
The canonical SMILES for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine is CCCS(=O)(=O)N1CCN(C[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine?
The InChIKey is CYXYNMSOFRFXOP-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-2-9-20(18,19)17-7-5-16(6-8-17)12-15-11-13-3-4-14(15)10-13/h3-4,13-15H,2,5-12H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine?
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine has a molecular weight of 298.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine is sourced from PubChem (CID 719613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).