2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone

C12H24N2O3S — CID 95773810

IUPAC2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCCS(=O)(=O)CC(=O)N1CCN(C)C[C@@H]1C(C)C
InChIInChI=1S/C12H24N2O3S/c1-5-18(16,17)9-12(15)14-7-6-13(4)8-11(14)10(2)3/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyFZILDCUQHQZCRG-LLVKDONJSA-N
MW276.40 g/mol
LogP0.22
Rot. Bonds4

About 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone

2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone (PubChem CID 95773810) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone
PubChem CID95773810
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone
SMILESCCS(=O)(=O)CC(=O)N1CCN(C)C[C@@H]1C(C)C
InChIInChI=1S/C12H24N2O3S/c1-5-18(16,17)9-12(15)14-7-6-13(4)8-11(14)10(2)3/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyFZILDCUQHQZCRG-LLVKDONJSA-N
XLogP0.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone?
The IUPAC name of 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone (CID 95773810) is 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone is CCS(=O)(=O)CC(=O)N1CCN(C)C[C@@H]1C(C)C.
What is the InChIKey of 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone?
The InChIKey is FZILDCUQHQZCRG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-18(16,17)9-12(15)14-7-6-13(4)8-11(14)10(2)3/h10-11H,5-9H2,1-4H3/t11-/m1/s1.
What are the key properties of 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone?
2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone has a molecular weight of 276.40 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]ethanone is sourced from PubChem (CID 95773810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).