methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate

C17H23NO5S — CID 177217731

IUPACmethyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(C)(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-12-5-7-14(8-6-12)24(21,22)18-13(11-15(19)23-4)9-10-17(2,3)16(18)20/h5-8,13H,9-11H2,1-4H3
InChIKeyKUTRAGGDHQLYDF-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.26
Rot. Bonds4

About methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate

methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate (PubChem CID 177217731) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
PubChem CID177217731
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namemethyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(C)(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO5S/c1-12-5-7-14(8-6-12)24(21,22)18-13(11-15(19)23-4)9-10-17(2,3)16(18)20/h5-8,13H,9-11H2,1-4H3
InChIKeyKUTRAGGDHQLYDF-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[7-(4-methylphenyl)sulfonyl-6-oxo-7-azaspiro[4.5]decan-8-yl]acetate
CID 177217736
methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate
CID 177217604
methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate
CID 177217711
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate
CID 177434573
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 101353972
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
methyl 2-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine-2-carboxylate
CID 12025292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate?
The IUPAC name of methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate (CID 177217731) is methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate is COC(=O)CC1CCC(C)(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate?
The InChIKey is KUTRAGGDHQLYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-5-7-14(8-6-12)24(21,22)18-13(11-15(19)23-4)9-10-17(2,3)16(18)20/h5-8,13H,9-11H2,1-4H3.
What are the key properties of methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate?
methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate has a molecular weight of 353.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate is sourced from PubChem (CID 177217731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).