methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate

C17H23NO4S — CID 122678297

IUPACmethyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)CCC1CC(=O)OC
InChIInChI=1S/C17H23NO4S/c1-4-14-12-18(10-9-15(14)11-17(19)22-3)23(20,21)16-7-5-13(2)6-8-16/h4-8,15H,9-12H2,1-3H3/b14-4+
InChIKeyAIPPGXREMBQQPZ-LNKIKWGQSA-N
MW337.44 g/mol
LogP2.52
Rot. Bonds4

About methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate

methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (PubChem CID 122678297) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
PubChem CID122678297
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)CCC1CC(=O)OC
InChIInChI=1S/C17H23NO4S/c1-4-14-12-18(10-9-15(14)11-17(19)22-3)23(20,21)16-7-5-13(2)6-8-16/h4-8,15H,9-12H2,1-3H3/b14-4+
InChIKeyAIPPGXREMBQQPZ-LNKIKWGQSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (CID 122678297) is methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate is C/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)CCC1CC(=O)OC.
What is the InChIKey of methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The InChIKey is AIPPGXREMBQQPZ-LNKIKWGQSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-14-12-18(10-9-15(14)11-17(19)22-3)23(20,21)16-7-5-13(2)6-8-16/h4-8,15H,9-12H2,1-3H3/b14-4+.
What are the key properties of methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate has a molecular weight of 337.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate is sourced from PubChem (CID 122678297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).