[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

C16H19Cl2NO5S — CID 8736461

IUPAC[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESC[C@H](NC(=O)COC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO5S/c1-10(13-3-2-12(17)7-14(13)18)19-15(20)8-24-16(21)6-11-4-5-25(22,23)9-11/h2-3,7,10-11H,4-6,8-9H2,1H3,(H,19,20)/t10-,11-/m0/s1
InChIKeyWAQWXFOXPPHAQW-QWRGUYRKSA-N
MW408.30 g/mol
LogP2.54
Rot. Bonds6

About [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736461) has the molecular formula C16H19Cl2NO5S and a molecular weight of 408.30 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8736461
Molecular FormulaC16H19Cl2NO5S
Molecular Weight408.30 g/mol
Exact Mass407.04
IUPAC Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESC[C@H](NC(=O)COC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO5S/c1-10(13-3-2-12(17)7-14(13)18)19-15(20)8-24-16(21)6-11-4-5-25(22,23)9-11/h2-3,7,10-11H,4-6,8-9H2,1H3,(H,19,20)/t10-,11-/m0/s1
InChIKeyWAQWXFOXPPHAQW-QWRGUYRKSA-N
XLogP2.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Related Compounds

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735999
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736014
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736101
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 4668174
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672062
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42978790
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661329
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42978732
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613267
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736851

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 8736461) is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is C[C@H](NC(=O)COC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is WAQWXFOXPPHAQW-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19Cl2NO5S/c1-10(13-3-2-12(17)7-14(13)18)19-15(20)8-24-16(21)6-11-4-5-25(22,23)9-11/h2-3,7,10-11H,4-6,8-9H2,1H3,(H,19,20)/t10-,11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 408.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).