2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone

C13H27N3O3S — CID 91653205

IUPAC2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCCCC(C)S(=O)(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C13H27N3O3S/c1-5-6-12(2)20(18,19)16-9-7-15(8-10-16)13(17)11-14(3)4/h12H,5-11H2,1-4H3
InChIKeyVYKOAZWPFXJCLS-UHFFFAOYSA-N
MW305.44 g/mol
LogP0.21
Rot. Bonds6

About 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone

2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 91653205) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID91653205
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESCCCC(C)S(=O)(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C13H27N3O3S/c1-5-6-12(2)20(18,19)16-9-7-15(8-10-16)13(17)11-14(3)4/h12H,5-11H2,1-4H3
InChIKeyVYKOAZWPFXJCLS-UHFFFAOYSA-N
XLogP0.21
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone (CID 91653205) is 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone is CCCC(C)S(=O)(=O)N1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is VYKOAZWPFXJCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-5-6-12(2)20(18,19)16-9-7-15(8-10-16)13(17)11-14(3)4/h12H,5-11H2,1-4H3.
What are the key properties of 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone?
2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 305.44 g/mol, XLogP of 0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(4-pentan-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 91653205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).