[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

C16H19Cl2NO5S — CID 55314742

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESCCN(C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19Cl2NO5S/c1-2-19(11-6-7-25(22,23)10-11)15(20)9-24-16(21)8-12-13(17)4-3-5-14(12)18/h3-5,11H,2,6-10H2,1H3
InChIKeyQVBYACOHTRDYKP-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.11
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 55314742) has the molecular formula C16H19Cl2NO5S and a molecular weight of 408.30 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
PubChem CID55314742
Molecular FormulaC16H19Cl2NO5S
Molecular Weight408.30 g/mol
Exact Mass407.04
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESCCN(C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19Cl2NO5S/c1-2-19(11-6-7-25(22,23)10-11)15(20)9-24-16(21)8-12-13(17)4-3-5-14(12)18/h3-5,11H,2,6-10H2,1H3
InChIKeyQVBYACOHTRDYKP-UHFFFAOYSA-N
XLogP2.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2578733
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
CID 55368122
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251403
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984768
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979818
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2637989
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484860
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936862
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782875
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (CID 55314742) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is CCN(C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is QVBYACOHTRDYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO5S/c1-2-19(11-6-7-25(22,23)10-11)15(20)9-24-16(21)8-12-13(17)4-3-5-14(12)18/h3-5,11H,2,6-10H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 408.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 55314742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).