ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate

C18H16Cl2FNO3S — CID 100724822

IUPACethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1Cl
InChIInChI=1S/C18H16Cl2FNO3S/c1-2-25-18(24)14-6-5-13(8-15(14)20)22-17(23)10-26-9-11-3-4-12(19)7-16(11)21/h3-8H,2,9-10H2,1H3,(H,22,23)
InChIKeyQCWJLRZPBYJLOT-UHFFFAOYSA-N
MW416.30 g/mol
LogP5.18
Rot. Bonds7

About ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate

ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 100724822) has the molecular formula C18H16Cl2FNO3S and a molecular weight of 416.30 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID100724822
Molecular FormulaC18H16Cl2FNO3S
Molecular Weight416.30 g/mol
Exact Mass415.02
IUPAC Nameethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1Cl
InChIInChI=1S/C18H16Cl2FNO3S/c1-2-25-18(24)14-6-5-13(8-15(14)20)22-17(23)10-26-9-11-3-4-12(19)7-16(11)21/h3-8H,2,9-10H2,1H3,(H,22,23)
InChIKeyQCWJLRZPBYJLOT-UHFFFAOYSA-N
XLogP5.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 100523985
ethyl 2-chloro-4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 100589864
ethyl 4-[[2-(3-bromophenyl)acetyl]amino]-2-chlorobenzoate
CID 100700181
ethyl 2-chloro-4-(propylamino)benzoate
CID 154119419
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 43908719
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
CID 28633008
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 99824637
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
ethyl 2-chloro-4-[[2-(2-chlorophenoxy)acetyl]amino]benzoate
CID 28564603
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate (CID 100724822) is ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is QCWJLRZPBYJLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FNO3S/c1-2-25-18(24)14-6-5-13(8-15(14)20)22-17(23)10-26-9-11-3-4-12(19)7-16(11)21/h3-8H,2,9-10H2,1H3,(H,22,23).
What are the key properties of ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate?
ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 416.30 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 100724822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).