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

C15H18BrF3N2O5S — CID 3811473

IUPACethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O5S/c1-2-25-14(22)21-7-5-11(6-8-21)20-27(23,24)13-4-3-10(16)9-12(13)26-15(17,18)19/h3-4,9,11,20H,2,5-8H2,1H3
InChIKeyBUADKNCHHDVDCO-UHFFFAOYSA-N
MW475.28 g/mol
LogP3.25
Rot. Bonds5

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

ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 3811473) has the molecular formula C15H18BrF3N2O5S and a molecular weight of 475.28 g/mol. Its IUPAC name is ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID3811473
Molecular FormulaC15H18BrF3N2O5S
Molecular Weight475.28 g/mol
Exact Mass474.01
IUPAC Nameethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O5S/c1-2-25-14(22)21-7-5-11(6-8-21)20-27(23,24)13-4-3-10(16)9-12(13)26-15(17,18)19/h3-4,9,11,20H,2,5-8H2,1H3
InChIKeyBUADKNCHHDVDCO-UHFFFAOYSA-N
XLogP3.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 3811473) is ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is BUADKNCHHDVDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O5S/c1-2-25-14(22)21-7-5-11(6-8-21)20-27(23,24)13-4-3-10(16)9-12(13)26-15(17,18)19/h3-4,9,11,20H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 475.28 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 3811473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).