methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate

C12H13Cl2NO3S — CID 78842724

IUPACmethyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3S/c1-7(12(17)18-2)19-6-11(16)15-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyWNUHDHVWGJINLO-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate

methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 78842724) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID78842724
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Namemethyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3S/c1-7(12(17)18-2)19-6-11(16)15-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyWNUHDHVWGJINLO-UHFFFAOYSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 8604540
methyl 2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 78842832
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
N-(2,4-dichlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 111542477
2-(1-aminopropan-2-ylsulfanyl)-N-(2,5-dichlorophenyl)acetamide
CID 66220583
N-(2,4-dichlorophenyl)propanamide
CID 923083
methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
5-amino-N-(2,4-dichlorophenyl)-4-methylpentanamide
CID 82683232
(3R)-N-(2,4-dichlorophenyl)-3-piperidin-1-ylbutanamide
CID 76959171
N-(2,4-dichlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467411

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate (CID 78842724) is methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)C(C)SCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is WNUHDHVWGJINLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-7(12(17)18-2)19-6-11(16)15-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 322.21 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 78842724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).