[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C17H14ClN3O3S — CID 7764949

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C17H14ClN3O3S/c18-12-6-5-11(9-13(12)20)17(23)24-10-16(22)21-14-3-1-2-4-15(14)25-8-7-19/h1-6,9H,8,10,20H2,(H,21,22)
InChIKeyIIUQMZUGDXERCO-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.33
Rot. Bonds6

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 7764949) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID7764949
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C17H14ClN3O3S/c18-12-6-5-11(9-13(12)20)17(23)24-10-16(22)21-14-3-1-2-4-15(14)25-8-7-19/h1-6,9H,8,10,20H2,(H,21,22)
InChIKeyIIUQMZUGDXERCO-UHFFFAOYSA-N
XLogP3.33
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 22829667
[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7765030
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724935
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
2-(4-chloro-3-methylphenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 2594661
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728238
2-(2-chlorophenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7816078
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42984399
methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 7965502

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 7764949) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate is N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is IIUQMZUGDXERCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c18-12-6-5-11(9-13(12)20)17(23)24-10-16(22)21-14-3-1-2-4-15(14)25-8-7-19/h1-6,9H,8,10,20H2,(H,21,22).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 375.84 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7764949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).