[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

C16H21NO5S — CID 8735355

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCCc1ccc(NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO5S/c1-2-12-3-5-14(6-4-12)17-15(18)10-22-16(19)9-13-7-8-23(20,21)11-13/h3-6,13H,2,7-11H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyQADQKZBDGJJUFB-ZDUSSCGKSA-N
MW339.41 g/mol
LogP1.56
Rot. Bonds6

About [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8735355) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8735355
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESCCc1ccc(NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO5S/c1-2-12-3-5-14(6-4-12)17-15(18)10-22-16(19)9-13-7-8-23(20,21)11-13/h3-6,13H,2,7-11H2,1H3,(H,17,18)/t13-/m0/s1
InChIKeyQADQKZBDGJJUFB-ZDUSSCGKSA-N
XLogP1.56
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Related Compounds

[2-oxo-2-(4-phenylanilino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405543
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735965
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735361
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736511
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735495
N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735303
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405618
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 8735355) is [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is CCc1ccc(NC(=O)COC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is QADQKZBDGJJUFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-2-12-3-5-14(6-4-12)17-15(18)10-22-16(19)9-13-7-8-23(20,21)11-13/h3-6,13H,2,7-11H2,1H3,(H,17,18)/t13-/m0/s1.
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 339.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8735355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).