[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate

C20H21NO6S — CID 9457981

IUPAC[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H21NO6S/c1-14(22)21-12-11-15-3-5-16(6-4-15)19(23)13-27-20(24)17-7-9-18(10-8-17)28(2,25)26/h3-10H,11-13H2,1-2H3,(H,21,22)
InChIKeyCOODDDWJLPKDJC-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.81
Rot. Bonds8

About [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 9457981) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID9457981
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H21NO6S/c1-14(22)21-12-11-15-3-5-16(6-4-15)19(23)13-27-20(24)17-7-9-18(10-8-17)28(2,25)26/h3-10H,11-13H2,1-2H3,(H,21,22)
InChIKeyCOODDDWJLPKDJC-UHFFFAOYSA-N
XLogP1.81
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8643990
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 8569042
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9460448
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride
CID 174437007
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782310

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 9457981) is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate is CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is COODDDWJLPKDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-14(22)21-12-11-15-3-5-16(6-4-15)19(23)13-27-20(24)17-7-9-18(10-8-17)28(2,25)26/h3-10H,11-13H2,1-2H3,(H,21,22).
What are the key properties of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 403.46 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 9457981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).