[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate

C18H20N2O5S — CID 55404140

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H20N2O5S/c1-12-5-4-6-15(11-12)20-17(21)13(2)25-18(22)14-7-9-16(10-8-14)26(23,24)19-3/h4-11,13,19H,1-3H3,(H,20,21)
InChIKeySGIHUTRPVBNQFL-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.09
Rot. Bonds6

About [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate (PubChem CID 55404140) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
PubChem CID55404140
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H20N2O5S/c1-12-5-4-6-15(11-12)20-17(21)13(2)25-18(22)14-7-9-16(10-8-14)26(23,24)19-3/h4-11,13,19H,1-3H3,(H,20,21)
InChIKeySGIHUTRPVBNQFL-UHFFFAOYSA-N
XLogP2.09
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104176
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490635
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404159
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 42987519
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 46535437
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate (CID 55404140) is [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate?
The InChIKey is SGIHUTRPVBNQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12-5-4-6-15(11-12)20-17(21)13(2)25-18(22)14-7-9-16(10-8-14)26(23,24)19-3/h4-11,13,19H,1-3H3,(H,20,21).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate has a molecular weight of 376.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 55404140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).