(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one

C13H26N2O4S — CID 95326181

IUPAC(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)[C@@H](C)C(=O)N1CCN(C[C@H](C)O)CC1
InChIInChI=1S/C13H26N2O4S/c1-4-9-20(18,19)12(3)13(17)15-7-5-14(6-8-15)10-11(2)16/h11-12,16H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyDSOMRQYGGXKRFR-RYUDHWBXSA-N
MW306.43 g/mol
LogP-0.28
Rot. Bonds6

About (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one

(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one (PubChem CID 95326181) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one
PubChem CID95326181
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)[C@@H](C)C(=O)N1CCN(C[C@H](C)O)CC1
InChIInChI=1S/C13H26N2O4S/c1-4-9-20(18,19)12(3)13(17)15-7-5-14(6-8-15)10-11(2)16/h11-12,16H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyDSOMRQYGGXKRFR-RYUDHWBXSA-N
XLogP-0.28
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56802492
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 95602201
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270
cyclopropyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82113410
1-(4-ethoxypiperazin-1-yl)propan-2-ol;sulfuric acid
CID 159209648
(2S)-1-(azepan-1-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95320713
(4-ethylsulfonylphenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95332327
2-(cyclopropylmethoxy)-1-[4-(2-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 56802515
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methoxyethanone
CID 56802428
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methoxyethanone
CID 95606801

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one (CID 95326181) is (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one is CCCS(=O)(=O)[C@@H](C)C(=O)N1CCN(C[C@H](C)O)CC1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one?
The InChIKey is DSOMRQYGGXKRFR-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-4-9-20(18,19)12(3)13(17)15-7-5-14(6-8-15)10-11(2)16/h11-12,16H,4-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one?
(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one has a molecular weight of 306.43 g/mol, XLogP of -0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one is sourced from PubChem (CID 95326181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).