methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate

C21H23NO5S — CID 177217653

IUPACmethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO5S/c1-15-8-11-18(12-9-15)28(25,26)22-17(14-20(23)27-2)10-13-19(21(22)24)16-6-4-3-5-7-16/h3-9,11-12,17,19H,10,13-14H2,1-2H3
InChIKeyCEAKGMPKPVWVJH-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate

methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate (PubChem CID 177217653) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate
PubChem CID177217653
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namemethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate
SMILESCOC(=O)CC1CCC(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO5S/c1-15-8-11-18(12-9-15)28(25,26)22-17(14-20(23)27-2)10-13-19(21(22)24)16-6-4-3-5-7-16/h3-9,11-12,17,19H,10,13-14H2,1-2H3
InChIKeyCEAKGMPKPVWVJH-UHFFFAOYSA-N
XLogP3.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
(3R,4S,6R)-4-(Trifluoromethyl)-2-oxo-6-phenyl-1-tosylpiperidine-3-carboxylic acid methyl ester
CID 132506678
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
Methyl 2-(9-oxo-8-tosyl-8-azaspiro[4.5]decan-7-yl)acetate
CID 177217658
Methyl 2-(1-oxo-2-tosyl-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 177217665
Methyl 2-(4-(tert-butyl)-5-oxo-1-tosylpyrrolidin-2-yl)acetate
CID 177217677
Methyl 2-(1-oxo-2-tosyl-9-oxa-2-azaspiro[5.5]undecan-3-yl)acetate
CID 177217683
2-(6-Oxo-1-tosylpiperidin-2-yl)acetic acid
CID 177217725
Methyl 2-(5,5-dimethyl-6-oxo-1-tosylpiperidin-2-yl)acetate
CID 177217731
Methyl 2-(6-oxo-7-tosyl-7-azaspiro[4.5]decan-8-yl)acetate
CID 177217736
Methyl 2-(5-(tert-butyl)-6-oxo-1-tosylpiperidin-2-yl)acetate
CID 177217739
Methyl 2-(5-oxo-6-tosyl-6-azaspiro[3.5]nonan-7-yl)acetate
CID 177217746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate (CID 177217653) is methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate is COC(=O)CC1CCC(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate?
The InChIKey is CEAKGMPKPVWVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15-8-11-18(12-9-15)28(25,26)22-17(14-20(23)27-2)10-13-19(21(22)24)16-6-4-3-5-7-16/h3-9,11-12,17,19H,10,13-14H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate?
methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate has a molecular weight of 401.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-5-phenylpiperidin-2-yl]acetate is sourced from PubChem (CID 177217653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).