[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate

C19H21BrN2O5S — CID 2606546

IUPAC[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C19H21BrN2O5S/c1-13(2)18(22-28(25,26)14-8-4-3-5-9-14)19(24)27-12-17(23)21-16-11-7-6-10-15(16)20/h3-11,13,18,22H,12H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyJSLCUXKFGUGSAC-GOSISDBHSA-N
MW469.36 g/mol
LogP2.93
Rot. Bonds8

About [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate

[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2606546) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2606546
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C19H21BrN2O5S/c1-13(2)18(22-28(25,26)14-8-4-3-5-9-14)19(24)27-12-17(23)21-16-11-7-6-10-15(16)20/h3-11,13,18,22H,12H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyJSLCUXKFGUGSAC-GOSISDBHSA-N
XLogP2.93
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate with MolForge

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Related Compounds

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4543099
[2-(2-ethoxyanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606423
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606415
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3298855
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
N-(2-bromophenyl)-2-[4-(1-phenylethylsulfamoyl)phenoxy]acetamide
CID 2942339
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606177
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3972790

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2606546) is [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate is CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is JSLCUXKFGUGSAC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-13(2)18(22-28(25,26)14-8-4-3-5-9-14)19(24)27-12-17(23)21-16-11-7-6-10-15(16)20/h3-11,13,18,22H,12H2,1-2H3,(H,21,23)/t18-/m1/s1.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 469.36 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2606546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).