[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate

C18H14Cl2N2O3S — CID 31393130

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
SMILESN#CCN(C(=O)COC(=O)CSc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H14Cl2N2O3S/c19-13-6-7-15(20)16(10-13)26-12-18(24)25-11-17(23)22(9-8-21)14-4-2-1-3-5-14/h1-7,10H,9,11-12H2
InChIKeyKPVKJHUJYGCOFG-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.19
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate (PubChem CID 31393130) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
PubChem CID31393130
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
SMILESN#CCN(C(=O)COC(=O)CSc1cc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H14Cl2N2O3S/c19-13-6-7-15(20)16(10-13)26-12-18(24)25-11-17(23)22(9-8-21)14-4-2-1-3-5-14/h1-7,10H,9,11-12H2
InChIKeyKPVKJHUJYGCOFG-UHFFFAOYSA-N
XLogP4.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616387
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 9167168
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
(2-anilino-2-oxoethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701715
2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 29432216
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701692
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701760
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701704
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 7958845
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate (CID 31393130) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate is N#CCN(C(=O)COC(=O)CSc1cc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The InChIKey is KPVKJHUJYGCOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c19-13-6-7-15(20)16(10-13)26-12-18(24)25-11-17(23)22(9-8-21)14-4-2-1-3-5-14/h1-7,10H,9,11-12H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate has a molecular weight of 409.29 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate is sourced from PubChem (CID 31393130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).