methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate

C13H15Br2NO4S — CID 61216236

IUPACmethyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H15Br2NO4S/c1-20-13(17)11-4-2-3-7-16(11)21(18,19)12-6-5-9(14)8-10(12)15/h5-6,8,11H,2-4,7H2,1H3
InChIKeyYQOGKIMROMEGRU-UHFFFAOYSA-N
MW441.14 g/mol
LogP2.93
Rot. Bonds3

About methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate

methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 61216236) has the molecular formula C13H15Br2NO4S and a molecular weight of 441.14 g/mol. Its IUPAC name is methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID61216236
Molecular FormulaC13H15Br2NO4S
Molecular Weight441.14 g/mol
Exact Mass438.91
IUPAC Namemethyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C13H15Br2NO4S/c1-20-13(17)11-4-2-3-7-16(11)21(18,19)12-6-5-9(14)8-10(12)15/h5-6,8,11H,2-4,7H2,1H3
InChIKeyYQOGKIMROMEGRU-UHFFFAOYSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 61115015
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 61114448
methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 61114070
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409886
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate (CID 61216236) is methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is YQOGKIMROMEGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO4S/c1-20-13(17)11-4-2-3-7-16(11)21(18,19)12-6-5-9(14)8-10(12)15/h5-6,8,11H,2-4,7H2,1H3.
What are the key properties of methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate?
methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 441.14 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 61216236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).