ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate

C15H18F3NO4S — CID 3457380

IUPACethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO4S/c1-2-23-14(20)11-4-3-9-19(10-11)24(21,22)13-7-5-12(6-8-13)15(16,17)18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyJWHBTGJDDMHWIL-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.67
Rot. Bonds4

About ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate

ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 3457380) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID3457380
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Nameethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO4S/c1-2-23-14(20)11-4-3-9-19(10-11)24(21,22)13-7-5-12(6-8-13)15(16,17)18/h5-8,11H,2-4,9-10H2,1H3
InChIKeyJWHBTGJDDMHWIL-UHFFFAOYSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 3457380) is ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is JWHBTGJDDMHWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-2-23-14(20)11-4-3-9-19(10-11)24(21,22)13-7-5-12(6-8-13)15(16,17)18/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 365.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3457380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).