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

C13H22N2O2S — CID 7221368

IUPAC1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C[C@H]2C[C@@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C13H22N2O2S/c1-18(16,17)15-6-4-14(5-7-15)10-13-9-11-2-3-12(13)8-11/h2-3,11-13H,4-10H2,1H3/t11-,12-,13-/m1/s1
InChIKeySQEPXEYASAOAHF-JHJVBQTASA-N
MW270.40 g/mol
LogP0.78
Rot. Bonds3

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

1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine (PubChem CID 7221368) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
PubChem CID7221368
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C[C@H]2C[C@@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C13H22N2O2S/c1-18(16,17)15-6-4-14(5-7-15)10-13-9-11-2-3-12(13)8-11/h2-3,11-13H,4-10H2,1H3/t11-,12-,13-/m1/s1
InChIKeySQEPXEYASAOAHF-JHJVBQTASA-N
XLogP0.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 50.78
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-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 18389111
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,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 6593197
2-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]ethanol
CID 11871342
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-cycloheptylpiperazine
CID 98125656
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-pentan-3-ylpiperazine
CID 11896721
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-cycloheptylpiperazine
CID 742638
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 139403658
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 11897640
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxylate
CID 98108430
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine (CID 7221368) is 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(C[C@H]2C[C@@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine?
The InChIKey is SQEPXEYASAOAHF-JHJVBQTASA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-18(16,17)15-6-4-14(5-7-15)10-13-9-11-2-3-12(13)8-11/h2-3,11-13H,4-10H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine?
1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine has a molecular weight of 270.40 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 7221368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).