[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate

C19H20ClNO5S — CID 55424032

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C19H20ClNO5S/c1-11-5-8-16(12(2)9-11)21-18(22)13(3)26-19(23)14-6-7-15(20)17(10-14)27(4,24)25/h5-10,13H,1-4H3,(H,21,22)
InChIKeyNEVRYEFKIPIVLX-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.54
Rot. Bonds5

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate (PubChem CID 55424032) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
PubChem CID55424032
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C19H20ClNO5S/c1-11-5-8-16(12(2)9-11)21-18(22)13(3)26-19(23)14-6-7-15(20)17(10-14)27(4,24)25/h5-10,13H,1-4H3,(H,21,22)
InChIKeyNEVRYEFKIPIVLX-UHFFFAOYSA-N
XLogP3.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 46622578
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 46623738
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55312051
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 46789818
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510482
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9105832
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate (CID 55424032) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is NEVRYEFKIPIVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-11-5-8-16(12(2)9-11)21-18(22)13(3)26-19(23)14-6-7-15(20)17(10-14)27(4,24)25/h5-10,13H,1-4H3,(H,21,22).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 409.89 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 55424032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).