[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate

C20H23FN2O5S — CID 2606177

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S/c1-14(2)19(23-29(26,27)17-6-4-3-5-7-17)20(25)28-13-18(24)22-12-15-8-10-16(21)11-9-15/h3-11,14,19,23H,12-13H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyJUUUEVYKIGDADR-LJQANCHMSA-N
MW422.48 g/mol
LogP1.99
Rot. Bonds9

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2606177) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2606177
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O5S/c1-14(2)19(23-29(26,27)17-6-4-3-5-7-17)20(25)28-13-18(24)22-12-15-8-10-16(21)11-9-15/h3-11,14,19,23H,12-13H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyJUUUEVYKIGDADR-LJQANCHMSA-N
XLogP1.99
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2530360
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616755
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7227476
[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-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606546
[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-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
2-(benzenesulfonamido)-3-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]butanamide
CID 42925410

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2606177) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate is CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is JUUUEVYKIGDADR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-14(2)19(23-29(26,27)17-6-4-3-5-7-17)20(25)28-13-18(24)22-12-15-8-10-16(21)11-9-15/h3-11,14,19,23H,12-13H2,1-2H3,(H,22,24)/t19-/m1/s1.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 422.48 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2606177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).