[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

C20H21NO5S — CID 8735965

IUPAC[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21NO5S/c22-19(13-26-20(23)12-15-10-11-27(24,25)14-15)21-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,21,22)/t15-/m0/s1
InChIKeyNDHKFAQYNNCVGI-HNNXBMFYSA-N
MW387.46 g/mol
LogP2.66
Rot. Bonds6

About [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8735965) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8735965
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21NO5S/c22-19(13-26-20(23)12-15-10-11-27(24,25)14-15)21-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,21,22)/t15-/m0/s1
InChIKeyNDHKFAQYNNCVGI-HNNXBMFYSA-N
XLogP2.66
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-phenylanilino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405543
[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735355
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736511
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735361
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735303
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735495
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736621
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405618
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 8735965) is [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is O=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is NDHKFAQYNNCVGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21NO5S/c22-19(13-26-20(23)12-15-10-11-27(24,25)14-15)21-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,21,22)/t15-/m0/s1.
What are the key properties of [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 387.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8735965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).