[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate

C17H15Cl3N2O5S — CID 42968876

IUPAC[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C17H15Cl3N2O5S/c1-9(16(23)22-15-13(19)7-11(18)8-14(15)20)27-17(24)10-4-3-5-12(6-10)28(25,26)21-2/h3-9,21H,1-2H3,(H,22,23)
InChIKeyQRWHQCMYVGHOJX-UHFFFAOYSA-N
MW465.74 g/mol
LogP3.74
Rot. Bonds6

About [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate

[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate (PubChem CID 42968876) has the molecular formula C17H15Cl3N2O5S and a molecular weight of 465.74 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
PubChem CID42968876
Molecular FormulaC17H15Cl3N2O5S
Molecular Weight465.74 g/mol
Exact Mass463.98
IUPAC Name[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C17H15Cl3N2O5S/c1-9(16(23)22-15-13(19)7-11(18)8-14(15)20)27-17(24)10-4-3-5-12(6-10)28(25,26)21-2/h3-9,21H,1-2H3,(H,22,23)
InChIKeyQRWHQCMYVGHOJX-UHFFFAOYSA-N
XLogP3.74
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.74
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 41166035
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26012031
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 2436859
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320873
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 43001109
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320471
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320779
[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524874

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate (CID 42968876) is [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OC(C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate?
The InChIKey is QRWHQCMYVGHOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N2O5S/c1-9(16(23)22-15-13(19)7-11(18)8-14(15)20)27-17(24)10-4-3-5-12(6-10)28(25,26)21-2/h3-9,21H,1-2H3,(H,22,23).
What are the key properties of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate?
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate has a molecular weight of 465.74 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 42968876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).