methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate

C14H19NO4S — CID 18379577

IUPACmethyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)11-20(17,18)15-9-7-13(8-10-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyZTTYANWHQLJADE-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.37
Rot. Bonds4

About methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate

methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate (PubChem CID 18379577) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate
PubChem CID18379577
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)11-20(17,18)15-9-7-13(8-10-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyZTTYANWHQLJADE-UHFFFAOYSA-N
XLogP1.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate?
The IUPAC name of methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate (CID 18379577) is methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate.
What is the SMILES notation for methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate?
The canonical SMILES for methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate is COC(=O)CS(=O)(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate?
The InChIKey is ZTTYANWHQLJADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(16)11-20(17,18)15-9-7-13(8-10-15)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate?
methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate has a molecular weight of 297.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-phenylpiperidin-1-yl)sulfonylacetate is sourced from PubChem (CID 18379577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).