[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate

C18H20N2O5S — CID 46623738

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C18H20N2O5S/c1-11-4-9-16(12(2)10-11)20-17(21)13(3)25-18(22)14-5-7-15(8-6-14)26(19,23)24/h4-10,13H,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeyRFFNPJRPTITQRK-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.13
Rot. Bonds5

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate (PubChem CID 46623738) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
PubChem CID46623738
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C18H20N2O5S/c1-11-4-9-16(12(2)10-11)20-17(21)13(3)25-18(22)14-5-7-15(8-6-14)26(19,23)24/h4-10,13H,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeyRFFNPJRPTITQRK-UHFFFAOYSA-N
XLogP2.13
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55424032
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 46629971
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
CID 8507698
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55418987

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate (CID 46623738) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate?
The InChIKey is RFFNPJRPTITQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-11-4-9-16(12(2)10-11)20-17(21)13(3)25-18(22)14-5-7-15(8-6-14)26(19,23)24/h4-10,13H,1-3H3,(H,20,21)(H2,19,23,24).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate has a molecular weight of 376.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 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-sulfamoylbenzoate is sourced from PubChem (CID 46623738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).