ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate

C19H19Cl2NO3S — CID 46867958

IUPACethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H19Cl2NO3S/c1-2-25-19(24)14-6-3-5-13(11-14)12-26-10-9-22-18(23)17-15(20)7-4-8-16(17)21/h3-8,11H,2,9-10,12H2,1H3,(H,22,23)
InChIKeyZUKDWWFHOBJZEL-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.83
Rot. Bonds8

About ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate

ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate (PubChem CID 46867958) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate
PubChem CID46867958
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Nameethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H19Cl2NO3S/c1-2-25-19(24)14-6-3-5-13(11-14)12-26-10-9-22-18(23)17-15(20)7-4-8-16(17)21/h3-8,11H,2,9-10,12H2,1H3,(H,22,23)
InChIKeyZUKDWWFHOBJZEL-UHFFFAOYSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate?
The IUPAC name of ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate (CID 46867958) is ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate?
The canonical SMILES for ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate is CCOC(=O)c1cccc(CSCCNC(=O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate?
The InChIKey is ZUKDWWFHOBJZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c1-2-25-19(24)14-6-3-5-13(11-14)12-26-10-9-22-18(23)17-15(20)7-4-8-16(17)21/h3-8,11H,2,9-10,12H2,1H3,(H,22,23).
What are the key properties of ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate?
ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate has a molecular weight of 412.34 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2,6-dichlorobenzoyl)amino]ethylsulfanylmethyl]benzoate is sourced from PubChem (CID 46867958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).