(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one

C14H28N2O4S — CID 95602201

IUPAC(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one
SMILESC[C@@H](C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1)S(C)(=O)=O
InChIInChI=1S/C14H28N2O4S/c1-11(21(5,19)20)13(18)16-8-6-15(7-9-16)10-12(17)14(2,3)4/h11-12,17H,6-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyXVIIYFYIUOFAJP-RYUDHWBXSA-N
MW320.46 g/mol
LogP-0.03
Rot. Bonds4

About (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one

(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 95602201) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID95602201
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Name(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one
SMILESC[C@@H](C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1)S(C)(=O)=O
InChIInChI=1S/C14H28N2O4S/c1-11(21(5,19)20)13(18)16-8-6-15(7-9-16)10-12(17)14(2,3)4/h11-12,17H,6-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyXVIIYFYIUOFAJP-RYUDHWBXSA-N
XLogP-0.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 95325241
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325587
(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one
CID 95326181
(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 94027968
(2R)-1-(4-tert-butylpiperazin-1-yl)-3,3-dimethylbutan-2-ol
CID 146548382
1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 104522220
1-(4-hydroxypiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 115582876
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one
CID 95332902
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95343365
(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 97311891
N-[(2R)-butan-2-yl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide
CID 124729725
[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 95325634

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one (CID 95602201) is (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one is C[C@@H](C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1)S(C)(=O)=O.
What is the InChIKey of (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is XVIIYFYIUOFAJP-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-11(21(5,19)20)13(18)16-8-6-15(7-9-16)10-12(17)14(2,3)4/h11-12,17H,6-10H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one?
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 320.46 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 95602201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).