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

C15H21NO4S — CID 818681

IUPACethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)13-8-10-16(11-9-13)21(18,19)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3
InChIKeyFPLCKAIWRXZCJX-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.96
Rot. Bonds4

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

ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 818681) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID818681
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)13-8-10-16(11-9-13)21(18,19)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3
InChIKeyFPLCKAIWRXZCJX-UHFFFAOYSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 818681) is ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is FPLCKAIWRXZCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-20-15(17)13-8-10-16(11-9-13)21(18,19)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 818681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).