[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

C26H28N2O6S — CID 42986774

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C26H28N2O6S/c1-17(2)28-35(31,32)24-16-20(14-15-23(24)33-4)26(30)34-18(3)25(29)27-22-13-9-8-12-21(22)19-10-6-5-7-11-19/h5-18,28H,1-4H3,(H,27,29)
InChIKeyGJCQQNJKSCJWJT-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.23
Rot. Bonds9

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (PubChem CID 42986774) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
PubChem CID42986774
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C26H28N2O6S/c1-17(2)28-35(31,32)24-16-20(14-15-23(24)33-4)26(30)34-18(3)25(29)27-22-13-9-8-12-21(22)19-10-6-5-7-11-19/h5-18,28H,1-4H3,(H,27,29)
InChIKeyGJCQQNJKSCJWJT-UHFFFAOYSA-N
XLogP4.23
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55404453
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582150
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624833
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46811447
(4-phenylphenyl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16598631
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596363
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596359
4-methoxy-N-(2-methylphenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 40742114
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42898260
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556731
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 27734150
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46811348

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate (CID 42986774) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2-c2ccccc2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is GJCQQNJKSCJWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-17(2)28-35(31,32)24-16-20(14-15-23(24)33-4)26(30)34-18(3)25(29)27-22-13-9-8-12-21(22)19-10-6-5-7-11-19/h5-18,28H,1-4H3,(H,27,29).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 496.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 42986774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).