1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium

C13H25N2O2S+ — CID 7325610

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+]([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C13H24N2O2S/c1-2-18(16,17)15-7-5-14(6-8-15)13-10-11-3-4-12(13)9-11/h11-13H,2-10H2,1H3/p+1/t11-,12-,13+/m0/s1
InChIKeyQWYOZARWPQFUCL-RWMBFGLXSA-O
MW273.42 g/mol
LogP-0.27
Rot. Bonds3

About 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium (PubChem CID 7325610) has the molecular formula C13H25N2O2S+ and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium
PubChem CID7325610
Molecular FormulaC13H25N2O2S+
Molecular Weight273.42 g/mol
Exact Mass273.16
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+]([C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C13H24N2O2S/c1-2-18(16,17)15-7-5-14(6-8-15)13-10-11-3-4-12(13)9-11/h11-13H,2-10H2,1H3/p+1/t11-,12-,13+/m0/s1
InChIKeyQWYOZARWPQFUCL-RWMBFGLXSA-O
XLogP-0.27
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium (CID 7325610) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium is CCS(=O)(=O)N1CC[NH+]([C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium?
The InChIKey is QWYOZARWPQFUCL-RWMBFGLXSA-O. The full InChI is InChI=1S/C13H24N2O2S/c1-2-18(16,17)15-7-5-14(6-8-15)13-10-11-3-4-12(13)9-11/h11-13H,2-10H2,1H3/p+1/t11-,12-,13+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium has a molecular weight of 273.42 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazin-1-ium is sourced from PubChem (CID 7325610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).