ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate

C18H21F6NO6S — CID 3732407

IUPACethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)C1
InChIInChI=1S/C18H21F6NO6S/c1-2-29-16(26)12-4-3-7-25(9-12)32(27,28)15-8-13(30-10-17(19,20)21)5-6-14(15)31-11-18(22,23)24/h5-6,8,12H,2-4,7,9-11H2,1H3
InChIKeyIEMJXRCILHVWLF-UHFFFAOYSA-N
MW493.42 g/mol
LogP3.53
Rot. Bonds8

About ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate

ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 3732407) has the molecular formula C18H21F6NO6S and a molecular weight of 493.42 g/mol. Its IUPAC name is ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID3732407
Molecular FormulaC18H21F6NO6S
Molecular Weight493.42 g/mol
Exact Mass493.10
IUPAC Nameethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)C1
InChIInChI=1S/C18H21F6NO6S/c1-2-29-16(26)12-4-3-7-25(9-12)32(27,28)15-8-13(30-10-17(19,20)21)5-6-14(15)31-11-18(22,23)24/h5-6,8,12H,2-4,7,9-11H2,1H3
InChIKeyIEMJXRCILHVWLF-UHFFFAOYSA-N
XLogP3.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3641526
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
ethyl 1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 3905235
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl 1-[(2-amino-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 65427988
1-(2,5-diethoxyphenyl)sulfonyl-3-methylpiperidine
CID 66486191
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate (CID 3732407) is ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)C1.
What is the InChIKey of ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is IEMJXRCILHVWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6NO6S/c1-2-29-16(26)12-4-3-7-25(9-12)32(27,28)15-8-13(30-10-17(19,20)21)5-6-14(15)31-11-18(22,23)24/h5-6,8,12H,2-4,7,9-11H2,1H3.
What are the key properties of ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 493.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3732407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).