methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate

C13H16Cl2N2O3S — CID 43618026

IUPACmethyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate
SMILESCOC(=O)CSCCCC(=O)Nc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3S/c1-20-12(19)7-21-4-2-3-11(18)17-13-9(14)5-8(16)6-10(13)15/h5-6H,2-4,7,16H2,1H3,(H,17,18)
InChIKeyROBGGVYYYZLXRQ-UHFFFAOYSA-N
MW351.26 g/mol
LogP3.20
Rot. Bonds7

About methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate

methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate (PubChem CID 43618026) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate
PubChem CID43618026
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Namemethyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate
SMILESCOC(=O)CSCCCC(=O)Nc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3S/c1-20-12(19)7-21-4-2-3-11(18)17-13-9(14)5-8(16)6-10(13)15/h5-6H,2-4,7,16H2,1H3,(H,17,18)
InChIKeyROBGGVYYYZLXRQ-UHFFFAOYSA-N
XLogP3.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate
CID 43618014
N-(4-amino-2,6-dichlorophenyl)-2-methylsulfanylacetamide
CID 61023180
methyl 2-[2-(2-amino-4,6-dichloroanilino)-2-oxoethyl]sulfanylacetate
CID 43617977
N-(4-amino-2,6-dichlorophenyl)-4-thiophen-2-ylsulfanylbutanamide
CID 29033230
N-(4-amino-2,6-dichlorophenyl)-4-[butyl(methyl)amino]butanamide
CID 29271711
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
N-(4-amino-2,6-dichlorophenyl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 28540908
N-(2-amino-4,6-dichlorophenyl)-4-propylsulfanylbutanamide
CID 29043327
N-(4-amino-2,6-dichlorophenyl)-4-pentan-2-yloxybutanamide
CID 102980777
methyl 3-(4-amino-2,6-dichloroanilino)propanoate
CID 106890049
ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618357
N-(4-amino-2,6-dichlorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butanamide
CID 106921925

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate (CID 43618026) is methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate is COC(=O)CSCCCC(=O)Nc1c(Cl)cc(N)cc1Cl.
What is the InChIKey of methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate?
The InChIKey is ROBGGVYYYZLXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c1-20-12(19)7-21-4-2-3-11(18)17-13-9(14)5-8(16)6-10(13)15/h5-6H,2-4,7,16H2,1H3,(H,17,18).
What are the key properties of methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate?
methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate has a molecular weight of 351.26 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate is sourced from PubChem (CID 43618026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).