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

C13H24N2O2S — CID 777523

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN([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/t11-,12+,13+/m0/s1
InChIKeyQWYOZARWPQFUCL-YNEHKIRRSA-N
MW272.41 g/mol
LogP1.14
Rot. Bonds3

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

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine (PubChem CID 777523) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine
PubChem CID777523
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN([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/t11-,12+,13+/m0/s1
InChIKeyQWYOZARWPQFUCL-YNEHKIRRSA-N
XLogP1.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Bicyclo[2.2.1]hept-2-yl)-4-(ethylsulfonyl)piperazine
CID 2902048
1-(Bicyclo[2.2.1]hept-2-yl)-4-(propylsulfonyl)piperazine
CID 2902443
1-(3-Methylcyclohexyl)-4-(propylsulfonyl)piperazine
CID 3145559
1-[(1S,3R)-3-methylcyclohexyl]-4-propylsulfonylpiperazine
CID 740719
1-[(1R,3R)-3-methylcyclohexyl]-4-propylsulfonylpiperazine
CID 740722
1-[(1S,3S)-3-methylcyclohexyl]-4-propylsulfonylpiperazine
CID 740725
1-[(1R,3S)-3-methylcyclohexyl]-4-propylsulfonylpiperazine
CID 740728
1-ethylsulfonyl-4-[(1S,2R)-2-methylcyclohexyl]piperazine
CID 777502
1-ethylsulfonyl-4-[(1R,2R)-2-methylcyclohexyl]piperazine
CID 777504
1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
CID 777506
1-ethylsulfonyl-4-[(1R,2S)-2-methylcyclohexyl]piperazine
CID 777507
1-ethylsulfonyl-4-[(1S,3R)-3-methylcyclohexyl]piperazine
CID 777513

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine (CID 777523) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN([C@@H]2C[C@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine?
The InChIKey is QWYOZARWPQFUCL-YNEHKIRRSA-N. 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/t11-,12+,13+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine has a molecular weight of 272.41 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylsulfonylpiperazine is sourced from PubChem (CID 777523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).