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

C15H17Cl2NO5S — CID 8735999

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2NO5S/c16-12-2-1-11(13(17)6-12)7-18-14(19)8-23-15(20)5-10-3-4-24(21,22)9-10/h1-2,6,10H,3-5,7-9H2,(H,18,19)/t10-/m0/s1
InChIKeyCPKMSXNWMCYJET-JTQLQIEISA-N
MW394.28 g/mol
LogP1.98
Rot. Bonds6

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

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8735999) has the molecular formula C15H17Cl2NO5S and a molecular weight of 394.28 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8735999
Molecular FormulaC15H17Cl2NO5S
Molecular Weight394.28 g/mol
Exact Mass393.02
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2NO5S/c16-12-2-1-11(13(17)6-12)7-18-14(19)8-23-15(20)5-10-3-4-24(21,22)9-10/h1-2,6,10H,3-5,7-9H2,(H,18,19)/t10-/m0/s1
InChIKeyCPKMSXNWMCYJET-JTQLQIEISA-N
XLogP1.98
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736014
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736461
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736851
[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
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 4668174
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 23936826
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803716

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate (CID 8735999) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is O=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is CPKMSXNWMCYJET-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17Cl2NO5S/c16-12-2-1-11(13(17)6-12)7-18-14(19)8-23-15(20)5-10-3-4-24(21,22)9-10/h1-2,6,10H,3-5,7-9H2,(H,18,19)/t10-/m0/s1.
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 394.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8735999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).