ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate

C16H21NO5S — CID 1168144

IUPACethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C16H21NO5S/c1-3-22-16(19)14-8-10-17(11-9-14)23(20,21)15-6-4-13(5-7-15)12(2)18/h4-7,14H,3,8-11H2,1-2H3
InChIKeyYYCZIFNUGKRWBZ-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.85
Rot. Bonds5

About ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 1168144) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID1168144
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Nameethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C16H21NO5S/c1-3-22-16(19)14-8-10-17(11-9-14)23(20,21)15-6-4-13(5-7-15)12(2)18/h4-7,14H,3,8-11H2,1-2H3
InChIKeyYYCZIFNUGKRWBZ-UHFFFAOYSA-N
XLogP1.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate (CID 1168144) is ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is YYCZIFNUGKRWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-3-22-16(19)14-8-10-17(11-9-14)23(20,21)15-6-4-13(5-7-15)12(2)18/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1168144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).