methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate

C14H18BrNO4S — CID 79836482

IUPACmethyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H18BrNO4S/c1-10-6-7-13(11(15)9-10)21(18,19)16-8-4-3-5-12(16)14(17)20-2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m1/s1
InChIKeyFROOQVMSSIEPND-GFCCVEGCSA-N
MW376.27 g/mol
LogP2.47
Rot. Bonds3

About methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate

methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 79836482) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID79836482
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Namemethyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H18BrNO4S/c1-10-6-7-13(11(15)9-10)21(18,19)16-8-4-3-5-12(16)14(17)20-2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m1/s1
InChIKeyFROOQVMSSIEPND-GFCCVEGCSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 61114448
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 61115015
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-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 61114070
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
1-(2-bromo-4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 78989321
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083324

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 79836482) is methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is FROOQVMSSIEPND-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-10-6-7-13(11(15)9-10)21(18,19)16-8-4-3-5-12(16)14(17)20-2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate?
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 376.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 79836482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).