[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone

C12H22N2O4S — CID 146075874

IUPAC[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone
SMILESC[C@H]1CN(C(=O)C2CCCCO2)CCN1S(C)(=O)=O
InChIInChI=1S/C12H22N2O4S/c1-10-9-13(6-7-14(10)19(2,16)17)12(15)11-5-3-4-8-18-11/h10-11H,3-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyIXAFORPPVOEMPR-VUWPPUDQSA-N
MW290.39 g/mol
LogP0.05
Rot. Bonds2

About [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone

[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone (PubChem CID 146075874) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone
PubChem CID146075874
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone
SMILESC[C@H]1CN(C(=O)C2CCCCO2)CCN1S(C)(=O)=O
InChIInChI=1S/C12H22N2O4S/c1-10-9-13(6-7-14(10)19(2,16)17)12(15)11-5-3-4-8-18-11/h10-11H,3-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyIXAFORPPVOEMPR-VUWPPUDQSA-N
XLogP0.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977509
(4-methylpiperazin-1-yl)-(oxan-2-yl)methanone
CID 64593251
[(3R)-3-methylpyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 143794584
[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 124694570
azepan-1-yl(oxan-2-yl)methanone
CID 64592467
[2-(1-aminoethyl)morpholin-4-yl]-(oxan-2-yl)methanone
CID 113285006
(3,4-dihydroxypyrrolidin-1-yl)-(oxan-2-yl)methanone
CID 106671015
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 79403349
(3-amino-4-methylpyrrolidin-1-yl)-(oxan-2-yl)methanone
CID 103575844
ethane;1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 143678083
[3-(bromomethyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 80666631
[4-(1-bromoethyl)piperidin-1-yl]-(oxan-2-yl)methanone
CID 106839160

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone?
The IUPAC name of [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone (CID 146075874) is [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone.
What is the SMILES notation for [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone?
The canonical SMILES for [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone is C[C@H]1CN(C(=O)C2CCCCO2)CCN1S(C)(=O)=O.
What is the InChIKey of [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone?
The InChIKey is IXAFORPPVOEMPR-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-10-9-13(6-7-14(10)19(2,16)17)12(15)11-5-3-4-8-18-11/h10-11H,3-9H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone?
[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone has a molecular weight of 290.39 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone is sourced from PubChem (CID 146075874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).