[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

C19H20BrFN2O5S — CID 2606415

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H20BrFN2O5S/c1-12(2)18(23-29(26,27)14-6-4-3-5-7-14)19(25)28-11-17(24)22-16-9-8-13(20)10-15(16)21/h3-10,12,18,23H,11H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyQPXTVYZZTKWZCP-SFHVURJKSA-N
MW487.35 g/mol
LogP3.07
Rot. Bonds8

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2606415) has the molecular formula C19H20BrFN2O5S and a molecular weight of 487.35 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2606415
Molecular FormulaC19H20BrFN2O5S
Molecular Weight487.35 g/mol
Exact Mass486.03
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H20BrFN2O5S/c1-12(2)18(23-29(26,27)14-6-4-3-5-7-14)19(25)28-11-17(24)22-16-9-8-13(20)10-15(16)21/h3-10,12,18,23H,11H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyQPXTVYZZTKWZCP-SFHVURJKSA-N
XLogP3.07
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate with MolForge

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606546
N-(4-bromo-2-fluorophenyl)-2-[4-(1-phenylethylsulfamoyl)phenoxy]acetamide
CID 2947306
[2-(2-ethoxyanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606423
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4543099
[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-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555743
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3298855
N-(4-bromo-2-fluorophenyl)-2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]acetamide
CID 126212362
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606177
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2606415) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is QPXTVYZZTKWZCP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20BrFN2O5S/c1-12(2)18(23-29(26,27)14-6-4-3-5-7-14)19(25)28-11-17(24)22-16-9-8-13(20)10-15(16)21/h3-10,12,18,23H,11H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 487.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2606415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).