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

C13H23N2O2S+ — CID 11890910

IUPAC1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium
SMILESCS(=O)(=O)N1CC[NH+](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/p+1/t11-,12+,13-/m1/s1
InChIKeySQEPXEYASAOAHF-FRRDWIJNSA-O
MW271.41 g/mol
LogP-0.64
Rot. Bonds3

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

1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium (PubChem CID 11890910) has the molecular formula C13H23N2O2S+ and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium
PubChem CID11890910
Molecular FormulaC13H23N2O2S+
Molecular Weight271.41 g/mol
Exact Mass271.15
IUPAC Name1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium
SMILESCS(=O)(=O)N1CC[NH+](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/p+1/t11-,12+,13-/m1/s1
InChIKeySQEPXEYASAOAHF-FRRDWIJNSA-O
XLogP-0.64
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 5-0.64
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-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium (CID 11890910) is 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium is CS(=O)(=O)N1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium?
The InChIKey is SQEPXEYASAOAHF-FRRDWIJNSA-O. 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/p+1/t11-,12+,13-/m1/s1.
What are the key properties of 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium?
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium has a molecular weight of 271.41 g/mol, XLogP of -0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-methylsulfonylpiperazin-1-ium is sourced from PubChem (CID 11890910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).