[2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C18H19BrN2O5S2 — CID 2642001

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1Br
InChIInChI=1S/C18H19BrN2O5S2/c19-14-4-1-2-5-15(14)20-16(22)12-26-18(23)13-7-9-21(10-8-13)28(24,25)17-6-3-11-27-17/h1-6,11,13H,7-10,12H2,(H,20,22)
InChIKeyYJKLXTQBMMJVED-UHFFFAOYSA-N
MW487.40 g/mol
LogP3.09
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2642001) has the molecular formula C18H19BrN2O5S2 and a molecular weight of 487.40 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2642001
Molecular FormulaC18H19BrN2O5S2
Molecular Weight487.40 g/mol
Exact Mass485.99
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1Br
InChIInChI=1S/C18H19BrN2O5S2/c19-14-4-1-2-5-15(14)20-16(22)12-26-18(23)13-7-9-21(10-8-13)28(24,25)17-6-3-11-27-17/h1-6,11,13H,7-10,12H2,(H,20,22)
InChIKeyYJKLXTQBMMJVED-UHFFFAOYSA-N
XLogP3.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2366902
N-(2-bromophenyl)-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 2414996
N-(2-bromophenyl)-1-(thiophen-2-ylsulfonyl)piperidine-4-carboxamide
CID 2307871
[2-(N-methylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2367176
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2367632
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 4317510
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 24979830
N-[2-(2-bromoanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 24983172
[2-(N-ethylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2110382
[2-(2,4-Difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2642420
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 4439655
1-(5-bromothiophen-2-yl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 15995264

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2642001) is [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is YJKLXTQBMMJVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5S2/c19-14-4-1-2-5-15(14)20-16(22)12-26-18(23)13-7-9-21(10-8-13)28(24,25)17-6-3-11-27-17/h1-6,11,13H,7-10,12H2,(H,20,22).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 487.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2642001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).