[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C23H16ClF5N2O5S — CID 3412105

IUPAC[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H16ClF5N2O5S/c1-12(21(32)30-20-10-14(23(27,28)29)4-8-17(20)24)36-22(33)13-2-5-15(6-3-13)31-37(34,35)16-7-9-18(25)19(26)11-16/h2-12,31H,1H3,(H,30,32)
InChIKeyXLPJMOWLYULKDP-UHFFFAOYSA-N
MW562.90 g/mol
LogP5.62
Rot. Bonds7

About [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 3412105) has the molecular formula C23H16ClF5N2O5S and a molecular weight of 562.90 g/mol. Its IUPAC name is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID3412105
Molecular FormulaC23H16ClF5N2O5S
Molecular Weight562.90 g/mol
Exact Mass562.04
IUPAC Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C23H16ClF5N2O5S/c1-12(21(32)30-20-10-14(23(27,28)29)4-8-17(20)24)36-22(33)13-2-5-15(6-3-13)31-37(34,35)16-7-9-18(25)19(26)11-16/h2-12,31H,1H3,(H,30,32)
InChIKeyXLPJMOWLYULKDP-UHFFFAOYSA-N
XLogP5.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.90
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2373481
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2371702
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2372389
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488652
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-chloro-5-[(4-methylsulfonylphenyl)sulfamoyl]benzoate
CID 98393872
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoate
CID 99675810
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 55417116
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987263
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55312051
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
2-[4-[(4-chlorophenyl)sulfamoyl]phenoxy]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 126397966

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 3412105) is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is CC(OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is XLPJMOWLYULKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF5N2O5S/c1-12(21(32)30-20-10-14(23(27,28)29)4-8-17(20)24)36-22(33)13-2-5-15(6-3-13)31-37(34,35)16-7-9-18(25)19(26)11-16/h2-12,31H,1H3,(H,30,32).
What are the key properties of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 562.90 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3412105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).