1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium

C14H25N2O2S+ — CID 4073183

IUPAC1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+](CC2CC3C=CC2C3)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/p+1
InChIKeyYEUSQQDGKPZLMN-UHFFFAOYSA-O
MW285.43 g/mol
LogP-0.25
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium

1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium (PubChem CID 4073183) has the molecular formula C14H25N2O2S+ and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium
PubChem CID4073183
Molecular FormulaC14H25N2O2S+
Molecular Weight285.43 g/mol
Exact Mass285.16
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+](CC2CC3C=CC2C3)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/p+1
InChIKeyYEUSQQDGKPZLMN-UHFFFAOYSA-O
XLogP-0.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-Bicyclo[2.2.1]hept-2-enylmethyl)-4-methylsulfonylpiperazine
CID 652057
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(propylsulfonyl)piperazine
CID 2902570
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 75377988
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 98220489
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-[1-(difluoromethylsulfonyl)piperidin-4-yl]methanamine
CID 98220490
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-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazine
CID 882002
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium (CID 4073183) is 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium is CCS(=O)(=O)N1CC[NH+](CC2CC3C=CC2C3)CC1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium?
The InChIKey is YEUSQQDGKPZLMN-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium?
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium has a molecular weight of 285.43 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-ethylsulfonylpiperazin-1-ium is sourced from PubChem (CID 4073183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).