[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C18H25NO5S — CID 11917623

IUPAC[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H25NO5S/c1-12-8-9-15(25(4,22)23)10-16(12)18(21)24-11-17(20)19-13(2)6-5-7-14(19)3/h8-10,13-14H,5-7,11H2,1-4H3/t13-,14-/m0/s1
InChIKeyIIWGGIKHMDNPIE-KBPBESRZSA-N
MW367.47 g/mol
LogP2.34
Rot. Bonds4

About [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 11917623) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID11917623
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C18H25NO5S/c1-12-8-9-15(25(4,22)23)10-16(12)18(21)24-11-17(20)19-13(2)6-5-7-14(19)3/h8-10,13-14H,5-7,11H2,1-4H3/t13-,14-/m0/s1
InChIKeyIIWGGIKHMDNPIE-KBPBESRZSA-N
XLogP2.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849980
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849377
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 11917615
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55311991
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3508798
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828473
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546315
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2630473
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2350891
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9487988

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 11917623) is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is IIWGGIKHMDNPIE-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-12-8-9-15(25(4,22)23)10-16(12)18(21)24-11-17(20)19-13(2)6-5-7-14(19)3/h8-10,13-14H,5-7,11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 367.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 11917623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).