[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C20H20BrNO5S — CID 23912244

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H20BrNO5S/c21-17-6-4-5-16(13-17)19(23)14-27-20(24)15-7-9-18(10-8-15)28(25,26)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12,14H2
InChIKeyQIIFMTLDWRIMKX-UHFFFAOYSA-N
MW466.35 g/mol
LogP3.66
Rot. Bonds6

About [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 23912244) has the molecular formula C20H20BrNO5S and a molecular weight of 466.35 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID23912244
Molecular FormulaC20H20BrNO5S
Molecular Weight466.35 g/mol
Exact Mass465.02
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H20BrNO5S/c21-17-6-4-5-16(13-17)19(23)14-27-20(24)15-7-9-18(10-8-15)28(25,26)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12,14H2
InChIKeyQIIFMTLDWRIMKX-UHFFFAOYSA-N
XLogP3.66
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 35487813
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dichlorobenzoate
CID 2645596
(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557954
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 23912244) is [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QIIFMTLDWRIMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5S/c21-17-6-4-5-16(13-17)19(23)14-27-20(24)15-7-9-18(10-8-15)28(25,26)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12,14H2.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 466.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 23912244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).