[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate

C20H22ClNO3S — CID 7628866

IUPAC[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCCSc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H22ClNO3S/c1-13-10-14(2)19(15(3)11-13)20(24)25-12-18(23)22-8-9-26-17-6-4-16(21)5-7-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyDZCNJLFPTAVFEP-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.33
Rot. Bonds7

About [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate (PubChem CID 7628866) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
PubChem CID7628866
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCCSc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H22ClNO3S/c1-13-10-14(2)19(15(3)11-13)20(24)25-12-18(23)22-8-9-26-17-6-4-16(21)5-7-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyDZCNJLFPTAVFEP-UHFFFAOYSA-N
XLogP4.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.33
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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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954492
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
[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
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630702
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 9063268
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872230
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46788978
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 7604285
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethoxy)acetamide
CID 78808707
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 8860404

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate (CID 7628866) is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC(=O)NCCSc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
The InChIKey is DZCNJLFPTAVFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-13-10-14(2)19(15(3)11-13)20(24)25-12-18(23)22-8-9-26-17-6-4-16(21)5-7-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate?
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate has a molecular weight of 391.92 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 7628866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).