ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

C16H22BrNO5S — CID 1258929

IUPACethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(OCC)c2)CC1
InChIInChI=1S/C16H22BrNO5S/c1-3-22-15-11-13(5-6-14(15)17)24(20,21)18-9-7-12(8-10-18)16(19)23-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyLHMOCHLRONYEBG-UHFFFAOYSA-N
MW420.33 g/mol
LogP2.81
Rot. Bonds6

About ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 1258929) has the molecular formula C16H22BrNO5S and a molecular weight of 420.33 g/mol. Its IUPAC name is ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID1258929
Molecular FormulaC16H22BrNO5S
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC Nameethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(OCC)c2)CC1
InChIInChI=1S/C16H22BrNO5S/c1-3-22-15-11-13(5-6-14(15)17)24(20,21)18-9-7-12(8-10-18)16(19)23-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyLHMOCHLRONYEBG-UHFFFAOYSA-N
XLogP2.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 52.81
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-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 1258929) is ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Br)c(OCC)c2)CC1.
What is the InChIKey of ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LHMOCHLRONYEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5S/c1-3-22-15-11-13(5-6-14(15)17)24(20,21)18-9-7-12(8-10-18)16(19)23-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 420.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-3-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1258929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).