ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate

C16H23NO4S — CID 3291674

IUPACethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(CC)cc2)C1
InChIInChI=1S/C16H23NO4S/c1-3-13-7-9-15(10-8-13)22(19,20)17-11-5-6-14(12-17)16(18)21-4-2/h7-10,14H,3-6,11-12H2,1-2H3
InChIKeyYPJSAPRAPDUBIC-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.21
Rot. Bonds5

About ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3291674) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3291674
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nameethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(CC)cc2)C1
InChIInChI=1S/C16H23NO4S/c1-3-13-7-9-15(10-8-13)22(19,20)17-11-5-6-14(12-17)16(18)21-4-2/h7-10,14H,3-6,11-12H2,1-2H3
InChIKeyYPJSAPRAPDUBIC-UHFFFAOYSA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate (CID 3291674) is ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(CC)cc2)C1.
What is the InChIKey of ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is YPJSAPRAPDUBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-13-7-9-15(10-8-13)22(19,20)17-11-5-6-14(12-17)16(18)21-4-2/h7-10,14H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3291674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).