1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine

C13H26N2O2S — CID 777506

IUPAC1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
SMILESCCS(=O)(=O)N1CCN([C@H]2CCCC[C@@H]2C)CC1
InChIInChI=1S/C13H26N2O2S/c1-3-18(16,17)15-10-8-14(9-11-15)13-7-5-4-6-12(13)2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyOBHKVFLZCBWBCG-STQMWFEESA-N
MW274.43 g/mol
LogP1.53
Rot. Bonds3

About 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine

1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine (PubChem CID 777506) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
PubChem CID777506
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine
SMILESCCS(=O)(=O)N1CCN([C@H]2CCCC[C@@H]2C)CC1
InChIInChI=1S/C13H26N2O2S/c1-3-18(16,17)15-10-8-14(9-11-15)13-7-5-4-6-12(13)2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyOBHKVFLZCBWBCG-STQMWFEESA-N
XLogP1.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine?
The IUPAC name of 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine (CID 777506) is 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine.
What is the SMILES notation for 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine?
The canonical SMILES for 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine is CCS(=O)(=O)N1CCN([C@H]2CCCC[C@@H]2C)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine?
The InChIKey is OBHKVFLZCBWBCG-STQMWFEESA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-3-18(16,17)15-10-8-14(9-11-15)13-7-5-4-6-12(13)2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine?
1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine has a molecular weight of 274.43 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(1S,2S)-2-methylcyclohexyl]piperazine is sourced from PubChem (CID 777506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).