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

C15H17BrF3NO5S — CID 5193397

IUPACethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H17BrF3NO5S/c1-2-24-14(21)10-5-7-20(8-6-10)26(22,23)13-4-3-11(16)9-12(13)25-15(17,18)19/h3-4,9-10H,2,5-8H2,1H3
InChIKeyQZYGKVATPJSHFS-UHFFFAOYSA-N
MW460.27 g/mol
LogP3.31
Rot. Bonds5

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

ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 5193397) 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-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID5193397
Molecular FormulaC15H17BrF3NO5S
Molecular Weight460.27 g/mol
Exact Mass459.00
IUPAC Nameethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H17BrF3NO5S/c1-2-24-14(21)10-5-7-20(8-6-10)26(22,23)13-4-3-11(16)9-12(13)25-15(17,18)19/h3-4,9-10H,2,5-8H2,1H3
InChIKeyQZYGKVATPJSHFS-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate (CID 5193397) is ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is QZYGKVATPJSHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO5S/c1-2-24-14(21)10-5-7-20(8-6-10)26(22,23)13-4-3-11(16)9-12(13)25-15(17,18)19/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-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-4-carboxylate is sourced from PubChem (CID 5193397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).