[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C20H21NO7S — CID 7753232

IUPAC[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H21NO7S/c1-3-27-19(23)16-8-10-17(11-9-16)21-18(22)12-28-20(24)15-6-4-14(5-7-15)13-29(2,25)26/h4-11H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyFDDVSPWDCLSJQZ-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.20
Rot. Bonds8

About [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753232) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753232
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H21NO7S/c1-3-27-19(23)16-8-10-17(11-9-16)21-18(22)12-28-20(24)15-6-4-14(5-7-15)13-29(2,25)26/h4-11H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyFDDVSPWDCLSJQZ-UHFFFAOYSA-N
XLogP2.20
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238915
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7759306
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753167
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 7753232) is [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is FDDVSPWDCLSJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-3-27-19(23)16-8-10-17(11-9-16)21-18(22)12-28-20(24)15-6-4-14(5-7-15)13-29(2,25)26/h4-11H,3,12-13H2,1-2H3,(H,21,22).
What are the key properties of [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 419.46 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).