[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

C17H23NO5S — CID 18080328

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H23NO5S/c1-12-8-10-18(11-9-12)16(19)13(2)23-17(20)14-6-4-5-7-15(14)24(3,21)22/h4-7,12-13H,8-11H2,1-3H3
InChIKeyJAJZWHFEWNPCCF-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.89
Rot. Bonds4

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 18080328) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID18080328
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C17H23NO5S/c1-12-8-10-18(11-9-12)16(19)13(2)23-17(20)14-6-4-5-7-15(14)24(3,21)22/h4-7,12-13H,8-11H2,1-3H3
InChIKeyJAJZWHFEWNPCCF-UHFFFAOYSA-N
XLogP1.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
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[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
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[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
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[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7414672
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18122177
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
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[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372633
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 7270043
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18079053
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819171
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 18080328) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is CC1CCN(C(=O)C(C)OC(=O)c2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is JAJZWHFEWNPCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-8-10-18(11-9-12)16(19)13(2)23-17(20)14-6-4-5-7-15(14)24(3,21)22/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 353.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18080328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).