[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate

C19H17ClN2O3S — CID 8953511

IUPAC[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate
SMILESN#CCc1ccccc1C(=O)OCC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-15-5-7-16(8-6-15)26-12-11-22-18(23)13-25-19(24)17-4-2-1-3-14(17)9-10-21/h1-8H,9,11-13H2,(H,22,23)
InChIKeyJIRVVDPVWBDSEU-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.47
Rot. Bonds8

About [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate (PubChem CID 8953511) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate
PubChem CID8953511
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate
SMILESN#CCc1ccccc1C(=O)OCC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O3S/c20-15-5-7-16(8-6-15)26-12-11-22-18(23)13-25-19(24)17-4-2-1-3-14(17)9-10-21/h1-8H,9,11-13H2,(H,22,23)
InChIKeyJIRVVDPVWBDSEU-UHFFFAOYSA-N
XLogP3.47
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630702
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
CID 7604677
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 8860404
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 8953509
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872230
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 9063268
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 8865202
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7628866
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8952460

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate (CID 8953511) is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate is N#CCc1ccccc1C(=O)OCC(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate?
The InChIKey is JIRVVDPVWBDSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c20-15-5-7-16(8-6-15)26-12-11-22-18(23)13-25-19(24)17-4-2-1-3-14(17)9-10-21/h1-8H,9,11-13H2,(H,22,23).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate?
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate has a molecular weight of 388.88 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-(cyanomethyl)benzoate is sourced from PubChem (CID 8953511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).