methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate

C13H15Cl2NO3S — CID 45142517

IUPACmethyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate
SMILESCOC(=O)CSC(NC(=O)c1ccc(C)cc1)C(Cl)Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-8-3-5-9(6-4-8)12(18)16-13(11(14)15)20-7-10(17)19-2/h3-6,11,13H,7H2,1-2H3,(H,16,18)
InChIKeyAMURTCHSAWZBBY-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.76
Rot. Bonds6

About methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate

methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate (PubChem CID 45142517) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate
PubChem CID45142517
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Namemethyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate
SMILESCOC(=O)CSC(NC(=O)c1ccc(C)cc1)C(Cl)Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-8-3-5-9(6-4-8)12(18)16-13(11(14)15)20-7-10(17)19-2/h3-6,11,13H,7H2,1-2H3,(H,16,18)
InChIKeyAMURTCHSAWZBBY-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate
CID 98207086
N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide
CID 45142514
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide
CID 45142516
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide
CID 2303417
N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide
CID 98209072
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006
N-[(1S)-1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]-4-methylbenzamide
CID 27349912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate (CID 45142517) is methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate is COC(=O)CSC(NC(=O)c1ccc(C)cc1)C(Cl)Cl.
What is the InChIKey of methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate?
The InChIKey is AMURTCHSAWZBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-8-3-5-9(6-4-8)12(18)16-13(11(14)15)20-7-10(17)19-2/h3-6,11,13H,7H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate?
methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate has a molecular weight of 336.24 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate is sourced from PubChem (CID 45142517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).