[1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate

C21H23F3N2O5S — CID 43015212

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate
SMILESCC(OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H23F3N2O5S/c1-12(19(27)26-21(2,3)4)31-20(28)14-7-5-13(6-8-14)11-25-32(29,30)16-10-9-15(22)17(23)18(16)24/h5-10,12,25H,11H2,1-4H3,(H,26,27)
InChIKeyQJZCTUCFMLGBQA-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.04
Rot. Bonds7

About [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate

[1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate (PubChem CID 43015212) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate
PubChem CID43015212
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate
SMILESCC(OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C21H23F3N2O5S/c1-12(19(27)26-21(2,3)4)31-20(28)14-7-5-13(6-8-14)11-25-32(29,30)16-10-9-15(22)17(23)18(16)24/h5-10,12,25H,11H2,1-4H3,(H,26,27)
InChIKeyQJZCTUCFMLGBQA-UHFFFAOYSA-N
XLogP3.04
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 2572415
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18092248
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
CID 7898094
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
N-(3,4-dimethoxyphenyl)-4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzamide
CID 17469437
methyl 4-[[(2-fluorophenyl)sulfonylamino]methyl]benzoate
CID 47006128
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46685651
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958378
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601559
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601561

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate (CID 43015212) is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate is CC(OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is QJZCTUCFMLGBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-12(19(27)26-21(2,3)4)31-20(28)14-7-5-13(6-8-14)11-25-32(29,30)16-10-9-15(22)17(23)18(16)24/h5-10,12,25H,11H2,1-4H3,(H,26,27).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 472.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-[[(2,3,4-trifluorophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 43015212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).