methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate

C17H14Cl3NO3S — CID 92681215

IUPACmethyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl3NO3S/c1-24-17(23)11-3-5-13(19)15(7-11)21-16(22)9-25-8-10-2-4-12(18)14(20)6-10/h2-7H,8-9H2,1H3,(H,21,22)
InChIKeyOOMHWSPDFASVST-UHFFFAOYSA-N
MW418.73 g/mol
LogP5.31
Rot. Bonds6

About methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate

methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 92681215) has the molecular formula C17H14Cl3NO3S and a molecular weight of 418.73 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID92681215
Molecular FormulaC17H14Cl3NO3S
Molecular Weight418.73 g/mol
Exact Mass416.98
IUPAC Namemethyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CSCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H14Cl3NO3S/c1-24-17(23)11-3-5-13(19)15(7-11)21-16(22)9-25-8-10-2-4-12(18)14(20)6-10/h2-7H,8-9H2,1H3,(H,21,22)
InChIKeyOOMHWSPDFASVST-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate 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 4-chloro-3-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55669322
ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92673077
N-(3-chloro-2-methylphenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309878
methyl 3-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 2968046
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
N-(3-acetamidophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309885
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
N-(4-bromo-2-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309874
methyl 4-chloro-3-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000016
ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
CID 46771159
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate (CID 92681215) is methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CSCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is OOMHWSPDFASVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO3S/c1-24-17(23)11-3-5-13(19)15(7-11)21-16(22)9-25-8-10-2-4-12(18)14(20)6-10/h2-7H,8-9H2,1H3,(H,21,22).
What are the key properties of methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 418.73 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 92681215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).