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

C16H21NO4S — CID 122678270

IUPACmethyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC1CC(=O)OC
InChIInChI=1S/C16H21NO4S/c1-12-4-6-15(7-5-12)22(19,20)17-9-8-14(13(2)11-17)10-16(18)21-3/h4-7,14H,2,8-11H2,1,3H3
InChIKeyPRTPFTZTKCVWSY-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.12
Rot. Bonds4

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

methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (PubChem CID 122678270) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
PubChem CID122678270
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC1CC(=O)OC
InChIInChI=1S/C16H21NO4S/c1-12-4-6-15(7-5-12)22(19,20)17-9-8-14(13(2)11-17)10-16(18)21-3/h4-7,14H,2,8-11H2,1,3H3
InChIKeyPRTPFTZTKCVWSY-UHFFFAOYSA-N
XLogP2.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.12
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-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The IUPAC name of methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate (CID 122678270) is methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC1CC(=O)OC.
What is the InChIKey of methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
The InChIKey is PRTPFTZTKCVWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12-4-6-15(7-5-12)22(19,20)17-9-8-14(13(2)11-17)10-16(18)21-3/h4-7,14H,2,8-11H2,1,3H3.
What are the key properties of methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate?
methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate has a molecular weight of 323.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate is sourced from PubChem (CID 122678270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).