[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate

C18H18Cl2N2O5S — CID 46793533

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O5S/c1-3-21-28(25,26)14-7-4-12(5-8-14)18(24)27-11(2)17(23)22-16-9-6-13(19)10-15(16)20/h4-11,21H,3H2,1-2H3,(H,22,23)
InChIKeyONCKCGOFSOJNBV-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.48
Rot. Bonds7

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate (PubChem CID 46793533) has the molecular formula C18H18Cl2N2O5S and a molecular weight of 445.32 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
PubChem CID46793533
Molecular FormulaC18H18Cl2N2O5S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H18Cl2N2O5S/c1-3-21-28(25,26)14-7-4-12(5-8-14)18(24)27-11(2)17(23)22-16-9-6-13(19)10-15(16)20/h4-11,21H,3H2,1-2H3,(H,22,23)
InChIKeyONCKCGOFSOJNBV-UHFFFAOYSA-N
XLogP3.48
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 51468533
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464649
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828103
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2437550
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954713
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673249

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate (CID 46793533) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate?
The InChIKey is ONCKCGOFSOJNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5S/c1-3-21-28(25,26)14-7-4-12(5-8-14)18(24)27-11(2)17(23)22-16-9-6-13(19)10-15(16)20/h4-11,21H,3H2,1-2H3,(H,22,23).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate has a molecular weight of 445.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 46793533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).