[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate

C19H19BrN2O5S — CID 2416258

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19BrN2O5S/c20-17-6-2-1-5-16(17)19(24)27-13-18(23)21-14-7-9-15(10-8-14)28(25,26)22-11-3-4-12-22/h1-2,5-10H,3-4,11-13H2,(H,21,23)
InChIKeyDXKKBLIUERPSRZ-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.03
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate (PubChem CID 2416258) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
PubChem CID2416258
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19BrN2O5S/c20-17-6-2-1-5-16(17)19(24)27-13-18(23)21-14-7-9-15(10-8-14)28(25,26)22-11-3-4-12-22/h1-2,5-10H,3-4,11-13H2,(H,21,23)
InChIKeyDXKKBLIUERPSRZ-UHFFFAOYSA-N
XLogP3.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-phenoxybenzoate
CID 2346206
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-aminonaphthalene-2-carboxylate
CID 23828494
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,3-dimethylbenzoate
CID 2572351
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 16540356
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,3-dimethoxybenzoate
CID 42962825
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 16528404
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] furan-2-carboxylate
CID 2715180
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
CID 2611743
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 2624031
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 2501169
[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3586596

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate (CID 2416258) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate?
The InChIKey is DXKKBLIUERPSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c20-17-6-2-1-5-16(17)19(24)27-13-18(23)21-14-7-9-15(10-8-14)28(25,26)22-11-3-4-12-22/h1-2,5-10H,3-4,11-13H2,(H,21,23).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate has a molecular weight of 467.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-bromobenzoate is sourced from PubChem (CID 2416258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).