ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate

C17H25NO4S — CID 39116367

IUPACethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(C)c(C)cc2C)CC1
InChIInChI=1S/C17H25NO4S/c1-5-22-17(19)15-6-8-18(9-7-15)23(20,21)16-11-13(3)12(2)10-14(16)4/h10-11,15H,5-9H2,1-4H3
InChIKeyPOJPFMFYIXLCNX-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.58
Rot. Bonds4

About ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 39116367) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID39116367
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cc(C)c(C)cc2C)CC1
InChIInChI=1S/C17H25NO4S/c1-5-22-17(19)15-6-8-18(9-7-15)23(20,21)16-11-13(3)12(2)10-14(16)4/h10-11,15H,5-9H2,1-4H3
InChIKeyPOJPFMFYIXLCNX-UHFFFAOYSA-N
XLogP2.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 39116367) is ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cc(C)c(C)cc2C)CC1.
What is the InChIKey of ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is POJPFMFYIXLCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-5-22-17(19)15-6-8-18(9-7-15)23(20,21)16-11-13(3)12(2)10-14(16)4/h10-11,15H,5-9H2,1-4H3.
What are the key properties of ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 39116367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).