[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate

C21H22BrNO6S — CID 42983209

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C21H22BrNO6S/c1-28-20-11-10-15(13-17(20)22)19(24)14-29-21(25)18-9-5-6-12-23(18)30(26,27)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18H,5-6,9,12,14H2,1H3
InChIKeyJWALTESVPGHNQH-UHFFFAOYSA-N
MW496.38 g/mol
LogP3.43
Rot. Bonds7

About [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 42983209) has the molecular formula C21H22BrNO6S and a molecular weight of 496.38 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID42983209
Molecular FormulaC21H22BrNO6S
Molecular Weight496.38 g/mol
Exact Mass495.04
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C21H22BrNO6S/c1-28-20-11-10-15(13-17(20)22)19(24)14-29-21(25)18-9-5-6-12-23(18)30(26,27)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18H,5-6,9,12,14H2,1H3
InChIKeyJWALTESVPGHNQH-UHFFFAOYSA-N
XLogP3.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
(2-benzamido-2-oxoethyl) 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42973160
2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 62916683
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
1-(3-bromo-4-methoxyphenyl)-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635406
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55534413
[2-(4-methoxyphenyl)-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517279

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate (CID 42983209) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate is COc1ccc(C(=O)COC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is JWALTESVPGHNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO6S/c1-28-20-11-10-15(13-17(20)22)19(24)14-29-21(25)18-9-5-6-12-23(18)30(26,27)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18H,5-6,9,12,14H2,1H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 42983209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).