ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate

C14H16BrCl2NO4S — CID 47006019

IUPACethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H16BrCl2NO4S/c1-2-22-14(19)12-5-3-4-6-18(12)23(20,21)13-10(16)7-9(15)8-11(13)17/h7-8,12H,2-6H2,1H3
InChIKeyWCOKMAPTKMYUEL-UHFFFAOYSA-N
MW445.16 g/mol
LogP3.86
Rot. Bonds4

About ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate

ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 47006019) has the molecular formula C14H16BrCl2NO4S and a molecular weight of 445.16 g/mol. Its IUPAC name is ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID47006019
Molecular FormulaC14H16BrCl2NO4S
Molecular Weight445.16 g/mol
Exact Mass442.94
IUPAC Nameethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H16BrCl2NO4S/c1-2-22-14(19)12-5-3-4-6-18(12)23(20,21)13-10(16)7-9(15)8-11(13)17/h7-8,12H,2-6H2,1H3
InChIKeyWCOKMAPTKMYUEL-UHFFFAOYSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.16
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43084154
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11674637
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 3673261
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CID 55559347
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
ethyl 1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-2-carboxylate
CID 43648322
ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
CID 10993958
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 54937182
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 20958581

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate (CID 47006019) is ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate is CCOC(=O)C1CCCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is WCOKMAPTKMYUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2NO4S/c1-2-22-14(19)12-5-3-4-6-18(12)23(20,21)13-10(16)7-9(15)8-11(13)17/h7-8,12H,2-6H2,1H3.
What are the key properties of ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate?
ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 445.16 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 47006019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).