[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate

C18H17ClFNO4S — CID 9063268

IUPAC[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCSc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C18H17ClFNO4S/c1-24-13-4-7-15(16(20)10-13)18(23)25-11-17(22)21-8-9-26-14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyKAWFIZQLIKLUOV-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.55
Rot. Bonds8

About [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate

[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 9063268) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
PubChem CID9063268
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCCSc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C18H17ClFNO4S/c1-24-13-4-7-15(16(20)10-13)18(23)25-11-17(22)21-8-9-26-14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyKAWFIZQLIKLUOV-UHFFFAOYSA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.55
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-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 9063293
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872230
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630702
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887713
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 40666503
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8952460
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8937377
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7628866
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 8953509

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate (CID 9063268) is [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)NCCSc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is KAWFIZQLIKLUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c1-24-13-4-7-15(16(20)10-13)18(23)25-11-17(22)21-8-9-26-14-5-2-12(19)3-6-14/h2-7,10H,8-9,11H2,1H3,(H,21,22).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 397.86 g/mol, XLogP of 3.55, 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-fluoro-4-methoxybenzoate is sourced from PubChem (CID 9063268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).