ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate

C15H17BrF3NO5S — CID 3321341

IUPACethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C15H17BrF3NO5S/c1-2-24-14(21)10-4-3-7-20(9-10)26(22,23)13-6-5-11(16)8-12(13)25-15(17,18)19/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyFMJZLKSWFDMLAD-UHFFFAOYSA-N
MW460.27 g/mol
LogP3.31
Rot. Bonds5

About ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate

ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 3321341) has the molecular formula C15H17BrF3NO5S and a molecular weight of 460.27 g/mol. Its IUPAC name is ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID3321341
Molecular FormulaC15H17BrF3NO5S
Molecular Weight460.27 g/mol
Exact Mass459.00
IUPAC Nameethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C15H17BrF3NO5S/c1-2-24-14(21)10-4-3-7-20(9-10)26(22,23)13-6-5-11(16)8-12(13)25-15(17,18)19/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyFMJZLKSWFDMLAD-UHFFFAOYSA-N
XLogP3.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-[(4-bromo-3-methoxyphenyl)sulfonyl]-3-piperidinecarboxylate
CID 2983260
Ethyl 1-(4-bromo-3-ethoxybenzenesulfonyl)piperidine-3-carboxylate
CID 18560767
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
CID 174517696
Ethyl 1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperidine-3-carboxylate
CID 3688552
Ethyl 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonylpiperidine-3-carboxylate
CID 3732407
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxamide
CID 3756183
Methyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 3860453
[1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]methanol
CID 3868913
Ethyl 1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
CID 4597516
Ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 5193397
ethyl (3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
CID 41510385
ethyl (3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate
CID 41510386

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate (CID 3321341) is ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)C1.
What is the InChIKey of ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is FMJZLKSWFDMLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO5S/c1-2-24-14(21)10-4-3-7-20(9-10)26(22,23)13-6-5-11(16)8-12(13)25-15(17,18)19/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 460.27 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3321341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).