[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate

C21H26N2O5S — CID 46535437

IUPAC[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-13(2)18-8-6-7-14(3)19(18)23-20(24)15(4)28-21(25)16-9-11-17(12-10-16)29(26,27)22-5/h6-13,15,22H,1-5H3,(H,23,24)
InChIKeyNHDJWHSHTCPHGD-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.21
Rot. Bonds7

About [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate

[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate (PubChem CID 46535437) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
PubChem CID46535437
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-13(2)18-8-6-7-14(3)19(18)23-20(24)15(4)28-21(25)16-9-11-17(12-10-16)29(26,27)22-5/h6-13,15,22H,1-5H3,(H,23,24)
InChIKeyNHDJWHSHTCPHGD-UHFFFAOYSA-N
XLogP3.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838438
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7569722
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404159
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678399
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549911
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51191193

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate?
The IUPAC name of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate (CID 46535437) is [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C(C)C)cc1.
What is the InChIKey of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate?
The InChIKey is NHDJWHSHTCPHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13(2)18-8-6-7-14(3)19(18)23-20(24)15(4)28-21(25)16-9-11-17(12-10-16)29(26,27)22-5/h6-13,15,22H,1-5H3,(H,23,24).
What are the key properties of [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate?
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 46535437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).