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

C14H24N2O2S — CID 18389111

IUPAC1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C14H24N2O2S/c1-2-19(17,18)16-7-5-15(6-8-16)11-14-10-12-3-4-13(14)9-12/h3-4,12-14H,2,5-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyYEUSQQDGKPZLMN-BFHYXJOUSA-N
MW284.42 g/mol
LogP1.17
Rot. Bonds4

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

1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine (PubChem CID 18389111) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
PubChem CID18389111
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Name1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C14H24N2O2S/c1-2-19(17,18)16-7-5-15(6-8-16)11-14-10-12-3-4-13(14)9-12/h3-4,12-14H,2,5-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyYEUSQQDGKPZLMN-BFHYXJOUSA-N
XLogP1.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 51.17
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-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 6593197
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 7221368
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine
CID 11896721
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxylate
CID 98108430
2-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]ethanol
CID 11871342
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 11897640
(2R)-1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 129320824
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-ol
CID 18389193
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-cycloheptylpiperazine
CID 742638
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-cycloheptylpiperazine
CID 98125656

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine?
The IUPAC name of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine (CID 18389111) is 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN(C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine?
The InChIKey is YEUSQQDGKPZLMN-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-2-19(17,18)16-7-5-15(6-8-16)11-14-10-12-3-4-13(14)9-12/h3-4,12-14H,2,5-11H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine?
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine has a molecular weight of 284.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine is sourced from PubChem (CID 18389111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).