[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C19H20N2O6S — CID 7849964

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1
InChIInChI=1S/C19H20N2O6S/c1-12-4-9-16(28(3,25)26)10-17(12)19(24)27-11-18(23)21-15-7-5-14(6-8-15)20-13(2)22/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyNYPCJKWISCBFQL-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.15
Rot. Bonds6

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849964) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849964
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1
InChIInChI=1S/C19H20N2O6S/c1-12-4-9-16(28(3,25)26)10-17(12)19(24)27-11-18(23)21-15-7-5-14(6-8-15)20-13(2)22/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyNYPCJKWISCBFQL-UHFFFAOYSA-N
XLogP2.15
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7751982
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849159
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985631
(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
CID 7849505
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519907
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849265
[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 41174699
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849254

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849964) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is NYPCJKWISCBFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-12-4-9-16(28(3,25)26)10-17(12)19(24)27-11-18(23)21-15-7-5-14(6-8-15)20-13(2)22/h4-10H,11H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 404.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).