[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate

C18H14Cl2N2O3S — CID 7724935

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O3S/c19-13-6-5-12(9-14(13)20)10-18(24)25-11-17(23)22-15-3-1-2-4-16(15)26-8-7-21/h1-6,9H,8,10-11H2,(H,22,23)
InChIKeyUXCQHWZFQQBWIY-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.33
Rot. Bonds7

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (PubChem CID 7724935) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
PubChem CID7724935
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O3S/c19-13-6-5-12(9-14(13)20)10-18(24)25-11-17(23)22-15-3-1-2-4-16(15)26-8-7-21/h1-6,9H,8,10-11H2,(H,22,23)
InChIKeyUXCQHWZFQQBWIY-UHFFFAOYSA-N
XLogP4.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724605
2-(4-chloro-3-methylphenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 2594661
2-(2-chlorophenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7816078
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 40669347
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843288
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724950
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (CID 7724935) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is N#CCSc1ccccc1NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The InChIKey is UXCQHWZFQQBWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c19-13-6-5-12(9-14(13)20)10-18(24)25-11-17(23)22-15-3-1-2-4-16(15)26-8-7-21/h1-6,9H,8,10-11H2,(H,22,23).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate has a molecular weight of 409.29 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 7724935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).