[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate

C25H25FN2O5S — CID 55315584

IUPAC[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC(C)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C25H25FN2O5S/c1-16-6-4-8-22(14-16)28-34(31,32)23-9-5-7-20(15-23)25(30)33-18(3)24(29)27-17(2)19-10-12-21(26)13-11-19/h4-15,17-18,28H,1-3H3,(H,27,29)
InChIKeyHXLPQSHMYQHCBJ-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.36
Rot. Bonds8

About [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 55315584) has the molecular formula C25H25FN2O5S and a molecular weight of 484.55 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID55315584
Molecular FormulaC25H25FN2O5S
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC(C)c3ccc(F)cc3)c2)c1
InChIInChI=1S/C25H25FN2O5S/c1-16-6-4-8-22(14-16)28-34(31,32)23-9-5-7-20(15-23)25(30)33-18(3)24(29)27-17(2)19-10-12-21(26)13-11-19/h4-15,17-18,28H,1-3H3,(H,27,29)
InChIKeyHXLPQSHMYQHCBJ-UHFFFAOYSA-N
XLogP4.36
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320873
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 9410285
3-(benzenesulfonamido)-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 9409977
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 43004259
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55422213
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42997588
[(2S)-1-(methylamino)-1-oxopropan-2-yl] 3-[(2,4-dimethylphenyl)sulfamoyl]benzoate
CID 9068187
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768294
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 24587838
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate (CID 55315584) is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC(C)c3ccc(F)cc3)c2)c1.
What is the InChIKey of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is HXLPQSHMYQHCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c1-16-6-4-8-22(14-16)28-34(31,32)23-9-5-7-20(15-23)25(30)33-18(3)24(29)27-17(2)19-10-12-21(26)13-11-19/h4-15,17-18,28H,1-3H3,(H,27,29).
What are the key properties of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 484.55 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55315584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).